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Sample records for potential energy curve

  1. Potential Energy Curves of Hydrogen Fluoride

    NASA Technical Reports Server (NTRS)

    Fallon, Robert J.; Vanderslice, Joseph T.; Mason, Edward A.

    1960-01-01

    Potential energy curves for the X(sup 1)sigma+ and V(sup 1)sigma+ states of HF and DF have been calculated by the Rydberg-Klein-Rees method. The results calculated from the different sets of data for HF and DF are found to be in very good agreement. The theoretical results of Karo are compared to the experimental results obtained here.

  2. Global Expression for Representing Diatomic Potential-Energy Curves

    NASA Technical Reports Server (NTRS)

    Ferrante, John; Schlosser, Herbert; Smith, John R.

    1991-01-01

    A three-parameter expression that gives an accurate fit to diatomic potential curves over the entire range of separation for charge transfers between 0 and 1. It is based on a generalization of the universal binding-energy relation of Smith et al. (1989) with a modification that describes the crossover from a partially ionic state to the neutral state at large separations. The expression is tested by comparison with first-principles calculations of the potential curves ranging from covalently bonded to ionically bonded. The expression is also used to calculate spectroscopic constants form a curve fit to the first-principles curves. A comparison is made with experimental values of the spectroscopic constants.

  3. Potential energy curves and collision integrals of air components

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Stallcop, James R.; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances with an emphasis on the accuracy that is obtainable. Results for interactions, e.g. N+N, N+O, O+O, and H+N2 will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.

  4. Spectroscopic constants and potential energy curves of tungsten carbide

    SciTech Connect

    Balasubramanian, K.

    2000-05-01

    Spectroscopic constants (R{sub e},{omega}{sub e},T{sub e},{mu}{sub e}) and potential energy curves for 40 low-lying electronic states of the diatomic tungsten carbide (WC) were obtained using the complete active space multiconfiguration self-consistent field followed by the multireference singles+doubles configuration interaction and full first- and second-order configuration interaction calculations that included up to 6.4 mil configurations. Spin-orbit effects were included through the enhanced relativistic configuration interaction method described here for 28 electronic states of WC lying below {approx}20 000 cm-1. The spin-orbit splitting of the ground state of WC was found to be very large (4394 cm-1). The ground and excited electronic states of the W atom were also computed and were found to be in good agreement with the experimental data. The nature of bonding was analyzed through the composition of orbitals, leading configurations, Mulliken populations, and dipole moments. The dissociation energy of WC was computed including spin-orbit and electron correlation effects. The recent photoelectron spectra of WC{sup -} were assigned on the basis of our computed results. (c) 2000 American Institute of Physics.

  5. Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer.

    PubMed

    Bytautas, Laimutis; Ruedenberg, Klaus

    2008-06-01

    A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consistent-field Hartree-Fock contribution and a correlation contribution. The latter is shown to decay in the long-range region in accordance with the empirical dispersion expansion. PMID:18537423

  6. Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer

    SciTech Connect

    Bytautas, L.; Ruedenberg, K.

    2008-06-06

    A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consistent-field Hartree-Fock contribution and a correlation contribution. The latter is shown to decay in the long-range region in accordance with the empirical dispersion expansion.

  7. Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers

    NASA Astrophysics Data System (ADS)

    Musiał, Monika; Kowalska-Szojda, Katarzyna; Lyakh, Dmitry I.; Bartlett, Rodney J.

    2013-05-01

    The recently developed method [M. Musiał, J. Chem. Phys. 136, 134111 (2012), 10.1063/1.3700438] to study double electron attached states has been applied to the description of the ground and excited state potential energy curves of the alkali metal dimers. The method is based on the multireference coupled cluster scheme formulated within the Fock space formalism for the (2,0) sector. Due to the use of the efficient intermediate Hamiltonian formulation, the approach is free from the intruder states problem. The description of the neutral alkali metal dimers is accomplished via attaching two electrons to the corresponding doubly ionized system. This way is particularly advantageous when a closed shell molecule dissociates into open shell subunits while its doubly positive cation generates the closed shell fragments. In the current work, we generate the potential energy curves for the ground and multiple excited states of the Li2 and Na2 molecules. In all cases the potential energy curves are smooth for the entire range of interatomic distances (from the equilibrium point to the dissociation limit). Based on the calculated potential energy curves, we are able to compute spectroscopic parameters of the systems studied.

  8. Construction of theoretical hybrid potential energy curves for LiH(X (1)Sigma(+)).

    PubMed

    Cooper, Ian L; Dickinson, Alan S

    2009-11-28

    Various all-electron and valence-electron potential energy curves for LiH(X (1)Sigma(+)) are compared and assessed. Hybrid potential energy curves are constructed from all-electron potentials at short range and a valence-electron calculation otherwise. This approach provides for the X state of LiH an overall potential curve, which is ionic at equilibrium, and presents an avoided crossing with the excited A state, leading to neutral dissociation products. The classical turning points predicted by these purely theoretical hybrid potentials are compared with those of the experimentally based inverted-perturbation approach (IPA) potentials for both (7)LiH and (7)LiD. Predicted vibrational energy-level spacings show reasonable (less than or approximately 1 cm(-1)) agreement with the corresponding IPA values. Rotation and vibration-rotation transition energies arising from the most accurate hybrid potential are shown to compare very favorably with recent high-resolution spectroscopic data on (7)LiH and (7)LiD. PMID:19947676

  9. Construction of theoretical hybrid potential energy curves for LiH(X 1Σ+)

    NASA Astrophysics Data System (ADS)

    Cooper, Ian L.; Dickinson, Alan S.

    2009-11-01

    Various all-electron and valence-electron potential energy curves for LiH(XΣ+1) are compared and assessed. Hybrid potential energy curves are constructed from all-electron potentials at short range and a valence-electron calculation otherwise. This approach provides for the X state of LiH an overall potential curve, which is ionic at equilibrium, and presents an avoided crossing with the excited A state, leading to neutral dissociation products. The classical turning points predicted by these purely theoretical hybrid potentials are compared with those of the experimentally based inverted-perturbation approach (IPA) potentials for both Li7H and Li7D. Predicted vibrational energy-level spacings show reasonable (≲1cm-1) agreement with the corresponding IPA values. Rotation and vibration-rotation transition energies arising from the most accurate hybrid potential are shown to compare very favorably with recent high-resolution spectroscopic data on Li7H and Li7D.

  10. Potential energy curves using unrestricted Møller-Plesset perturbation theory with spin annihilation

    NASA Astrophysics Data System (ADS)

    Schlegel, H. Bernhard

    1986-04-01

    Unrestricted Hartree-Fock and unrestricted Møller-Plesset perturbation theory are convenient methods to compute potential energy curves for bond dissociation, since these methods approach the correct dissociation limit. Unfortunately, a spin unrestricted wave function can contain large contributions from unwanted spin states that can distort the potential energy surface significantly. The spin contamination can be removed by projection or annihilation operators. As is well known, the spin project unrestricted Hartree-Fock bond dissociation curves have a large kink at the onset of the UHF/RHF instability, and a spurious minimum just beyond. However, the spurious minimum disappears and the kink is very much less pronounced at the unrestricted Møller-Plesset level with spin projection. Bond dissociation potentials for LiH and CH4 were computed at the fourth order Møller-Plesset level plus spin projection,4 and good agreement was found with full CI and MR-CISD calculations.

  11. The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations

    NASA Astrophysics Data System (ADS)

    Teodoro, Tiago Quevedo; Haiduke, Roberto Luiz Andrade; Dammalapati, Umakanth; Knoop, Steven; Visscher, Lucas

    2015-08-01

    The potential energy curve for the ground-state of radium dimer (Ra2) is provided by means of atomic and molecular relativistic coupled cluster calculations. The short-range part of this curve is defined by an equilibrium bond length of 5.324 Å, a dissociation energy of 897 cm-1, and a harmonic vibrational frequency of 20.5 cm-1. The asymptotic behavior at large interatomic distances is characterized by the van der Waals coefficients C6 = 5.090 × 103, C8 = 6.978 × 105, and C10 = 8.786 × 107 atomic units. The two regions are matched in an analytical potential to provide a convenient representation for use in further calculations, for instance, to model cold collisions between radium atoms. This might become relevant in future experiments on ultracold, optically trapped, radioactive radium atoms that are used to search for a permanent electric dipole moment.

  12. Analytical potential curves of some hydride molecules using algebraic and energy-consistent method

    NASA Astrophysics Data System (ADS)

    Fan, Qunchao; Sun, Weiguo; Feng, Hao; Zhang, Yi; Wang, Qi

    2014-01-01

    Based on the algebraic method (AM) and the energy consistent method (ECM), an AM-ECM protocol for analytical potential energy curves of stable diatomic electronic states is proposed as functions of the internuclear distance. Applications of the AM-ECM to the 6 hydride electronic states of HF-X1Σ+, DF-X1Σ+, D35Cl-X1Σ+, 6LiH-X1Σ+, 7LiH-X1Σ+, and 7LiD-X1Σ+ show that the AM-ECM potentials are in excellent agreement with the experimental RKR data and the full AM-RKR data, and that the AM-ECM can obtain reliable analytical potential energies in the molecular asymptotic and dissociation region for these molecular electronic states.

  13. Potential Energy Curves and Collisions Integrals of Air Components. 2; Interactions Involving Ionized Atoms

    NASA Technical Reports Server (NTRS)

    Stallcop, James R.; Partridge, Harry; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances in scattering calculations with an emphasis on the accuracy that is obtainable. Results for interactions of the atoms and ionized atoms of nitrogen and oxygen will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.

  14. Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

    SciTech Connect

    Fedorov, Dmitry A.; Varganov, Sergey A.; Derevianko, Andrei

    2014-05-14

    We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X{sup 1}Σ{sup +} electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtaining the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm{sup −1} for LiNa and by no more than 114 cm{sup −1} for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm{sup −1}, and the discrepancies for the anharmonic correction are less than 0.1 cm{sup −1}. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.

  15. Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

    NASA Astrophysics Data System (ADS)

    Fedorov, Dmitry A.; Derevianko, Andrei; Varganov, Sergey A.

    2014-05-01

    We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X1Σ+ electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtaining the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm-1 for LiNa and by no more than 114 cm-1 for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm-1, and the discrepancies for the anharmonic correction are less than 0.1 cm-1. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.

  16. Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions.

    PubMed

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH(+) ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations. PMID:24697449

  17. Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions

    NASA Astrophysics Data System (ADS)

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-01

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH+ ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  18. Modeling LiH potential-energy curves: An approach based on integration in finite space

    NASA Astrophysics Data System (ADS)

    Altunata, S. N.; Field, R. W.

    2003-02-01

    In this paper, we introduce a finite-space integration method to shed physical insight into the interactions of a Rydberg electron with a molecular ion core, as sampled by the potential-energy curves (PECs) of various electronic states of LiH. We postulate that these interactions are dominated by two independent electron-atom processes: (1) scattering of the Rydberg electron at negative energy solely off of the lithium atomic core and (2) a transition from the lithium scattering state to the lithium valence orbital necessarily accompanied by an excitation of the hydrogen atom. It is shown that the ratio of the amplitudes for the occurrences of these two processes can be obtained by means of bounded integrations inside a small region of space where the electron-electron repulsion term in the Hamiltonian is dominant. Our theory and approximations are verified by a comparison of derived potential-energy curves with those produced by ab initio calculations as well as another empirical model that uses the Fermi approximation. It is observed that the complicated features of the PECs, which reflect the nodal structure of the Rydberg orbitals, are reproduced well within our treatment.

  19. The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations.

    PubMed

    Teodoro, Tiago Quevedo; Haiduke, Roberto Luiz Andrade; Dammalapati, Umakanth; Knoop, Steven; Visscher, Lucas

    2015-08-28

    The potential energy curve for the ground-state of radium dimer (Ra2) is provided by means of atomic and molecular relativistic coupled cluster calculations. The short-range part of this curve is defined by an equilibrium bond length of 5.324 Å, a dissociation energy of 897 cm(-1), and a harmonic vibrational frequency of 20.5 cm(-1). The asymptotic behavior at large interatomic distances is characterized by the van der Waals coefficients C6 = 5.090 × 10(3), C8 = 6.978 × 10(5), and C10 = 8.786 × 10(7) atomic units. The two regions are matched in an analytical potential to provide a convenient representation for use in further calculations, for instance, to model cold collisions between radium atoms. This might become relevant in future experiments on ultracold, optically trapped, radioactive radium atoms that are used to search for a permanent electric dipole moment. PMID:26328843

  20. Very accurate potential energy curve of the LiH molecule

    NASA Astrophysics Data System (ADS)

    Tung, Wei-Cheng; Pavanello, Michele; Adamowicz, Ludwik

    2011-02-01

    We present very accurate calculations of the ground-state potential energy curve (PEC) of the LiH molecule performed with all-electron explicitly correlated Gaussian functions with shifted centers. The PEC is generated with the variational method involving simultaneous optimization of all Gaussians with an approach employing the analytical first derivatives of the energy with respect to the Gaussian nonlinear parameters (i.e., the exponents and the coordinates of the shifts). The LiH internuclear distance is varied between 1.8 and 40 bohrs. The absolute accuracy of the generated PEC is estimated as not exceeding 0.3 cm-1. The adiabatic corrections for the four LiH isotopologues, i.e., 7LiH, 6LiH, 7LiD, and 6LiD, are also calculated and added to the LiH PEC. The aforementioned PECs are then used to calculate the vibrational energies for these systems. The maximum difference between the computed and the experimental vibrational transitions is smaller than 0.9 cm-1. The contribution of the adiabatic correction to the dissociation energy of 7LiH molecule is 10.7 cm-1. The magnitude of this correction shows its importance in calculating the LiH spectroscopic constants. As the estimated contribution of the nonadiabatic and relativistic effects to the ground state dissociation energy is around 0.3 cm-1, their inclusion in the LiH PEC calculation seems to be the next most important contribution to evaluate in order to improve the accuracy achieved in this work.

  1. Very accurate potential energy curve of the LiH molecule.

    PubMed

    Tung, Wei-Cheng; Pavanello, Michele; Adamowicz, Ludwik

    2011-02-14

    We present very accurate calculations of the ground-state potential energy curve (PEC) of the LiH molecule performed with all-electron explicitly correlated Gaussian functions with shifted centers. The PEC is generated with the variational method involving simultaneous optimization of all Gaussians with an approach employing the analytical first derivatives of the energy with respect to the Gaussian nonlinear parameters (i.e., the exponents and the coordinates of the shifts). The LiH internuclear distance is varied between 1.8 and 40 bohrs. The absolute accuracy of the generated PEC is estimated as not exceeding 0.3 cm(-1). The adiabatic corrections for the four LiH isotopologues, i.e., (7)LiH, (6)LiH, (7)LiD, and (6)LiD, are also calculated and added to the LiH PEC. The aforementioned PECs are then used to calculate the vibrational energies for these systems. The maximum difference between the computed and the experimental vibrational transitions is smaller than 0.9 cm(-1). The contribution of the adiabatic correction to the dissociation energy of (7)LiH molecule is 10.7 cm(-1). The magnitude of this correction shows its importance in calculating the LiH spectroscopic constants. As the estimated contribution of the nonadiabatic and relativistic effects to the ground state dissociation energy is around 0.3 cm(-1), their inclusion in the LiH PEC calculation seems to be the next most important contribution to evaluate in order to improve the accuracy achieved in this work. PMID:21322671

  2. Potential energy curves of Li+2 from all-electron EA-EOM-CCSD calculations

    NASA Astrophysics Data System (ADS)

    Musiał, Monika; Medrek, Magdalena; Kucharski, Stanisław A.

    2015-10-01

    The electron attachment (EA) equation-of-motion coupled-cluster theory provides description of the states obtained by the attachment of an electron to the reference system. If the reference is assumed to be a doubly ionised cation, then the EA results relate to the singly ionised ion. In the current work, the above scheme is applied to the calculations of the potential energy curves (PECs) of the Li+2 cation adopting the doubly ionised Li2 +2 structure as the reference system. The advantage of such computational strategy relies on the fact that the closed-shell Li2 +2 reference dissociates into closed-shell fragments (Li2 +2 ⇒ Li+ + Li+), hence the RHF (restricted Hartree-Fock) function can be used as the reference in the whole range of interatomic distances. This scheme offers the first principle method without any model or effective potential parameters for the description of the bond-breaking processes. In this study, the PECs and selected spectroscopic constants for 18 electronic states of the Li+2 ion were computed and compared with experimental and other theoretical results. †In honour of Professor Sourav Pal on the occasion of an anniversary in his private and scientific life.

  3. Exploring the MRCI method for calculating interaction energies: application to the HeNe potential curve

    NASA Astrophysics Data System (ADS)

    van de Bovenkamp, J.; van Mourik, T.; van Duijneveldt, F. B.

    A multi-reference configuration interaction (MRCI) method is described, which is devised for the calculation of interaction energies of van der Waals complexes and applied to calculating the HeNe potential energy curve. The MRCI calculations make use of a generalized Poplecorrection in order to account for the lack of size consistency. The orbital space is partitioned into three subspaces: the first active space (AS1), which contains the strongly occupied orbitals; the second active space (AS2), which contains the main intra-correlating orbitals; and the external space (ES). It is shown that, to keep the error below 0.2K in the excitation scheme and the active orbital space it is sufficient to include only sigma-orbitals in AS2 and to use an excitation scheme (labelled Qq-MRCI) that encompasses only up to quadruply excited configurations. The final active orbital space (AS2) turned out to be 2s(He), 2psigma(He), 3s(Ne), 3psigma(Ne) and 3dsigma(Ne). Other MRCI variants, in which most or all quadruply excited configurations were deleted from the CI expansion (Qt- and Tt-MRCI), were found to be inadequate. Using the Qq-MRCI scheme together with a 197-orbital 'interaction optimized' basis set (IO197), the MRCI interaction energy at R = 5.7 a0 was calculated to be-21.12K. The corresponding values at the MP4 and CCSD(T) levels of theory are-20.06K and-20.99K, respectively, indicating that the MP4 method is inappropriate for highly accurate calculations on this system. Fitting the calculated data using a generalized Morse function, including an additional C6/R6 term to account for a correct long-range behaviour of the potential, the MRCI well depth was calculated to be-21.16K at Req = 5.73 a0. The MRCI and CCSD(T) potentials have the same quality and are found to be in good agreement with the HartreeFock dispersion (HFD-B) potential of Keil, M., Danielson, L. J., and Dunlop, P. J., 1991, J. Chem. Phys., 94, 296. It is concluded that, for basis IO197, the CCSD(T) method is

  4. The potential energy curves of HeBe, HeMg and BeMg

    NASA Astrophysics Data System (ADS)

    Chiles, Richard A.; Dykstra, Clifford E.

    1982-01-01

    Correlated calculations have been performed on the potential curves of mixed dimers of He, Be and Mg He interacts weakly with all partners. BeMg appears to be intermediate in well-depth to Be 2 and Mg 2 and has electronic structure features similar to Be 2 but different from Mg 2.

  5. Potential energy curves for the ground and low-lying excited states of CuAg

    SciTech Connect

    Alizadeh, Davood; Shayesteh, Alireza E-mail: ashayesteh@ut.ac.ir; Jamshidi, Zahra E-mail: ashayesteh@ut.ac.ir

    2014-10-21

    The ground and low-lying excited states of heteronuclear diatomic CuAg are examined by multi-reference configuration interaction (MRCI) method. Relativistic effects were treated and probed in two steps. Scalar terms were considered using the spin-free DKH Hamiltonian as a priori and spin-orbit coupling was calculated perturbatively via the spin-orbit terms of the Breit-Pauli Hamiltonian based on MRCI wavefunctions. Potential energy curves of the spin-free states and their corresponding Ω components correlating with the separated atom limits {sup 2}S(Cu) + {sup 2}S(Ag) and {sup 2}D(Cu) + {sup 2}S(Ag) are obtained. The results are in fine agreement with the experimental measurements and tentative conclusions for the ion-pair B0{sup +} state are confirmed by our theoretical calculations. Illustrative results are presented to reveal the relative importance and magnitude of the scalar and spin-orbit effects on the spectroscopic properties of this molecule. Time dependent density functional theory calculations, using the LDA, BLYP, B3LYP, and SAOP functionals have been carried out for CuAg and the accuracy of TD-DFT has been compared with ab initio results.

  6. Full configuration interaction pseudopotential determination of the ground-state potential energy curves of Li2 and LiH

    NASA Astrophysics Data System (ADS)

    Maniero, Angelo M.; Acioli, Paulo H.

    A full configuration interaction (CI) with a norm-conserving pseudopotential procedure to determine potential energy surfaces is proposed. Analysis of the potentiality and the possible sources of inaccuracies of the methodology is given in terms of its application to the generation of the ground-state potential energy curves of the LiH and Li2 molecules. The vibrational energy levels were obtained using the discrete variable representation. The agreement between our results and those from Rydberg-Klein-Ress-derived potentials is very good. The extension of this procedure to larger systems is straightforward.

  7. Positron and positronium chemistry by quantum Monte Carlo. V. The ground state potential energy curve of e+LiH

    NASA Astrophysics Data System (ADS)

    Mella, Massimo; Morosi, Gabriele; Bressanini, Dario; Elli, Stefano

    2000-10-01

    The potential energy curve of e+LiH has been computed by means of diffusion Monte Carlo using explicitly correlated trial wave functions. This curve allows us to compute the adiabatic total and binding energies and the vibrational spectrum of e+LiH, and the adiabatic positron affinity of LiH. Using these results, we discuss the possibility to detect spectroscopically e+LiH in the gas phase, in order to have the first direct observation of a positron-containing system.

  8. Determination of the ground-state potential energy curve of 6LiH up to dissociation

    NASA Astrophysics Data System (ADS)

    Verma, K. K.; Stwalley, W. C.

    1982-09-01

    An ultraviolet argon ion laser (3336 Å) has been used to excite the A 1Σ+-X1Σ+ system of the 6LiH molecule. A long progression of R-P doublets is observed in the range 0⩽v''⩽21. This is the first time ground-state levels above v''=12 have been observed for the lithium hydride molecule. Based upon these results, we have constructed a Rydberg-Klein-Rees (RKR) potential energy curve which corresponds to over 99% of the ground state potential well. This experimental curve is compared with theoretical ab initio calculations for the X 1Σ+ state of LiH. We find that Docken and Hinze's X state potential energy curve [J. Chem. Phys. 57, 4928 (1972)] is probably the most accurate among the published ab initio calculations in the region of curve crossing of the zero order curves representing the ionic and covalent configurations of LiH, although some more recent calculations are of comparable accuracy.

  9. Supply Curves of Conserved Energy

    SciTech Connect

    Meier, Alan Kevin

    1982-05-01

    Supply curves of conserved energy provide an accounting framework that expresses the potential for energy conservation. The economic worthiness of a conservation measure is expressed in terms of the cost of conserved energy, and a measure is considered economical when the cost of conserved energy is less than the price of the energy it replaces. A supply curve of conserved energy is independent of energy prices; however, the economical reserves of conserved energy will depend on energy prices. Double-counting of energy savings and error propagation are common problems when estimating conservation potentials, but supply curves minimize these difficulties and make their consequences predictable. The sensitivity of the cost of conserved energy is examined, as are variations in the optimal investment strategy in response to changes in inputs. Guidelines are presented for predicting the consequences of such changes. The conservation supply curve concept can be applied to peak power, water, pollution, and other markets where consumers demand a service rather than a particular good.

  10. Ab initio adiabatic and diabatic potential-energy curves of the LiH molecule

    NASA Astrophysics Data System (ADS)

    Boutalib, A.; Gadéa, F. X.

    1992-07-01

    For nearly all states below the ionic limit [i.e., Li(2s, 2p, 3s, 3p, 3d, 4s, and 4p)+H] we perform the first adiabatic and diabatic studies. This treatment involves a nonempirical pseudopotential for Li and a full configuration-interaction treatment of the valence-electron system. Core-valence correlation is taken into account according to a core-polarization-potential method. We present an analysis of the diabatic curves and introduce appropriate small corrections accounting for basis-set limitations. For the low-lying states, our vibrational level spacings and spectroscopic constants are in excellent agreement with the available experimental data and with the best all-electron results. Experimental suggestions are given for the higher states.

  11. Potential energy curves for the 48 lowest-lying molecular states of LiH +

    NASA Astrophysics Data System (ADS)

    Alikacem, A.; Aubert-Frécon, M.

    1985-05-01

    The electronic energies of the 20 lowest lying 2Σ + states, the 14 lowest lying 2Π states, and the 14 lowest lying 2Δ states of LiH + have been calculated in the range 2 ≤ R ≤ 20 a.u. from a model potential approach and using truncated diatomic orbitals (TDO) as basis set. Results in very good agreement with the more recent literature were obtained for the spectroscopic constants, Re and De, for the ground state X2Σ +.

  12. LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method

    NASA Astrophysics Data System (ADS)

    Bande, Annika; Nakashima, Hiroyuki; Nakatsuji, Hiroshi

    2010-08-01

    The two lowest singlet and triplet Σ + potential energy curves of LiH were calculated using the free complement (FC) local Schrödinger equation (LSE) method. The overall potential curves and the properties calculated therefrom, like equilibrium bond length, dissociation energy, adiabatic and vertical excitation energies, zero point energy, vibrational spacings, etc., demonstrated the high accuracy of the FC LSE method for both the ground and excited states in comparison to the reference calculations and experiments.

  13. Accurate potential energy curve of the LiH{sup +} molecule calculated with explicitly correlated Gaussian functions

    SciTech Connect

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH{sup +} ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  14. Visualizing potential energy curves and conformations on ultra high-resolution display walls.

    PubMed

    Kirschner, Karl N; Reith, Dirk; Jato, Oliver; Hinkenjann, André

    2015-11-01

    In this contribution, we examine how visualization on an ultra high-resolution display wall can augment force-field research in the field of molecular modeling. Accurate force fields are essential for producing reliable simulations, and subsequently important for several fields of applications (e.g. rational drug design and biomolecular modeling). We discuss how using HORNET, a recently constructed specific ultra high-resolution tiled display wall, enhances the visual analytics that are necessary for conformational-based interpretation of the raw data from molecular calculations. Simultaneously viewing multiple potential energy graphs and conformation overlays leads to an enhanced way of evaluating force fields and in their optimization. Consequently, we have integrated visual analytics into our existing Wolf2Pack workflow. We applied this workflow component to analyze how major AMBER force fields (Parm14SB, Gaff, Lipid14, Glycam06j) perform at reproducing the quantum mechanics relative energies and geometries of saturated hydrocarbons. Included in this comparison are the 1996 OPLS force field and our newly developed ExTrM force field. While we focus on atomistic force fields the ideas presented herein are generalizable to other research areas, particularly those that involve numerous representations of large data amounts and whose simultaneous visualization enhances the analysis. PMID:26454265

  15. Potential energy curves for Mo2: multi-component symmetry-projected Hartree-Fock and beyond

    NASA Astrophysics Data System (ADS)

    Bytautas, Laimutis; Jiménez-Hoyos, Carlos A.; Rodríguez-Guzmán, R.; Scuseria, Gustavo E.

    2014-07-01

    The molybdenum dimer is an example of a transition metal system with a formal sextuple bond that constitutes a challenging case for ab initio quantum chemistry methods. In particular, the complex binding pattern in the Mo2 molecule requires a high-quality description of non-dynamic and dynamic electron correlation in order to yield the correct shape of the potential energy curve. The present study examines the performance of a recently implemented multi-component symmetry projected Hartree-Fock (HF) approach. In this work, the spin and spatial symmetries of a trial wavefunction written in terms of non-orthogonal Slater determinants are deliberately broken and then restored in a variation-after-projection framework. The resulting symmetry-projected HF wavefunctions, which possess well-defined quantum numbers, can account for static and some dynamic correlations. A single symmetry-projected configuration in a D∞hS-UHF or a D∞hKS-UHF framework offers a reasonable description of the potential energy curve of Mo2, though the binding energy is too small for the former. Our multi-component strategy offers a way to improve on the single configuration result in a systematic way towards the exact wavefunction: in the def2-TZVP basis set considered in this study, a 7-determinant multi-component D∞hS-UHF approach yields a bond length of 2.01 Å, in good agreement with experimental results, while the predicted binding energy is 39.2 mhartree. The results of this exploratory study suggest that a multi-component symmetry-projected HF stategy is a promising alternative in a high-accuracy description of the electronic structure of challenging systems. We also present and discuss some benchmark calculations based on the CEEIS-FCI (correlation energy extrapolation by intrinsic scaling - full configuration interaction) method for selected geometries.

  16. Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

    NASA Technical Reports Server (NTRS)

    Jaffe, R. L.

    1977-01-01

    Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum mechanical theories of collision induced electronic transitions. Within the two state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases are considered: the avoided crossing between two potential surfaces; and the spin orbit interaction due to a P-2 halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

  17. Adiabatic corrections to the potential energy curves of the X 1∑ + state of the isotopic lithium hydrides

    NASA Astrophysics Data System (ADS)

    Hadinger, G.; Tergiman, Y. S.

    1986-12-01

    From isotopic spectroscopic data, the internuclear distance dependence of the adiabatic corrections to the potential energy curve has been determined for the ∑ state of a diatomic molecule. Starting from an analytic inversion procedure previously described, the adiabatic corrections can be found in a straightforward way, provided that they can be considered as perturbing terms of the vibration-rotation wave equation. Application to the case of the X 1∑+ state of the lithium hydrides 6LiH, 7LiH, 6LiD, and 7LiD is carried out. The adiabatic corrections ΔUH(R) and ΔULi(R) are obtained and compared with recent results.

  18. Potential Energy Curves in the CASSCF/CASPT2 and FS-MR-CC Methods: The Role of Relativistic Effects.

    PubMed

    Barysz, Maria

    2016-04-12

    Ab initio CASSCF/CASPT2 calculations for the electronic ground and for a wide range of excited states of Li2 and Na2 dimers are presented. The computed spectroscopic parameters agree very well with the experimental data. This indicates that the old CASSCF/CASPT2 method can be as successfully applied to study excited states of molecules as recently developed the multireference Fock-space coulped-cluster method. The role of relativistic effects in the correct description of the potential energy curves has been investigated using as an example the SiAu molecule. The accuracy of the new infinite-order two-component relativistic method has been studied and its advantage over the Douglas-Kroll-Hess method demonstrated. PMID:26914182

  19. Classical and Mexican hat-type potential energy curve for the hydrogen molecule from a confined Kratzer oscillator

    NASA Astrophysics Data System (ADS)

    van Hooydonk, G.

    2016-03-01

    We review harmonic oscillator theory for closed, stable quantum systems. The H2 potential energy curve (PEC) of Mexican hat-type, calculated with a confined Kratzer oscillator, is better than the Rydberg-Klein-Rees (RKR) H2 PEC. Compared with QM, the theory of chemical bonding is simplified, since a confined Kratzer oscillator can also lead to the long sought for universal function, once called the Holy Grail of Molecular Spectroscopy. This is validated by reducing PECs for different bonds H2, HF, I2, N2 and O2 to a single one. The equal probability for H2, originating either from HA + HB or HB + HA, is quantified with a Gauss probability density function. At the Bohr scale, a confined harmonic oscillator behaves properly at the extremes of bound two-nucleon quantum systems.

  20. Spectroscopic Properties and Potential Energy Curves of Low-lying electronic States of RuC

    SciTech Connect

    Balasubramanian, K; Guo, R

    2003-12-22

    The RuC molecule has been a challenging species due to the open-shell nature of Ru resulting in a large number of low-lying electronic states. We have carried out state-of-the-art calculations using the complete active space multi-configuration self-consistent field (CASSCF) followed by multireference configuration interaction (MRCI) methods that included up 18 million configurations, in conjunction with relativistic effects. We have computed 29 low-lying electronic states of RuC with different spin multiplicities and spatial symmetries with energy separations less than 38 000 cm{sup -1}. We find two very closely low-lying electronic states for RuC, viz., {sup 1}{Sigma}{sup +} and {sup 3}{Delta} with the {sup 1}{Sigma}{sup +} being stabilized at higher levels of theory. Our computed spectroscopic constants and dipole moments are in good agreement with experiment although we have reported more electronic states than those that have been observed experimentally. Our computations reveal a strongly bound X{sup 1}{Sigma}{sup +} state with a large dipole moment and an energetically close {sup 3}{Delta} state with a smaller dipole moment. Overall our computed spectroscopic constants of the excited states with energy separations less than 18000 cm{sup -1} agree quite well with those of the corresponding observed states.

  1. Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO{sub 2}{sup −} anion

    SciTech Connect

    Ghosh, Aryya; Vaval, Nayana; Pal, Sourav; Bartlett, Rodney J.

    2014-10-28

    The equation-of-motion coupled cluster method employing the complex absorbing potential has been used to investigate the low energy electron scattering by CO{sub 2}. We have studied the potential energy curve for the {sup 2}Π{sub u} resonance states of CO{sub 2}{sup −} upon bending as well as symmetric and asymmetric stretching of the molecule. Specifically, we have stretched the C−O bond length from 1.1 Å to 1.5 Å and the bending angles are changed between 180° and 132°. Upon bending, the low energy {sup 2}Π{sub u} resonance state is split into two components, i.e., {sup 2}A{sub 1}, {sup 2}B{sub 1} due to the Renner-Teller effect, which behave differently as the molecule is bent.

  2. Probing calculated O2+ potential-energy curves with an XUV-IR pump-probe experiment

    NASA Astrophysics Data System (ADS)

    Cörlin, Philipp; Fischer, Andreas; Schönwald, Michael; Sperl, Alexander; Mizuno, Tomoya; Thumm, Uwe; Pfeifer, Thomas; Moshammer, Robert

    2015-04-01

    We study dissociative photoionization of molecular oxygen in a kinematically complete XUV-IR pump-probe experiment. Detecting charged fragments and photoelectrons in coincidence using a reaction microscope, we observe a pump-probe delay-dependent yield of very low energetic O+ ions which oscillates with a period of 40 fs . This feature is caused by a time-dependent vibrational wave packet in the potential of the binding O2+(a Π4u) state, which is probed by resonant absorption of a single infrared photon to the weakly repulsive O2+(f Π4g) state. By quantitative comparison of the experimental kinetic-energy-release (KER) and quantum-beat (QB) spectra with the results of a coupled-channel simulation, we are able to discriminate between the calculated adiabatic O2+ potential-energy curves (PECs) of Marian et al. [Marian, Marian, Peyerimhoff, Hess, Buenker, and Seger, Mol. Phys. 46, 779 (1982), 10.1080/00268978200101591] and Magrakvelidze et al. [Magrakvelidze, Aikens, and Thumm, Phys. Rev. A 86, 023402 (2012), 10.1103/PhysRevA.86.023402]. In general, we find a good agreement between experimental and simulated KER and QB spectra. However, we could not reproduce all features of the experimental data with these PECs. In contrast, adjusting a Morse potential to the experimental data, most features of the experimental spectra are well reproduced by our simulation. By comparing this Morse potential to theoretically predicted PECs, we demonstrate the sensitivity of our experimental method to small changes in the shape of the binding potential.

  3. Potential energy curves and dipole transition moments for excited electronic states of XeKr and ArNe

    NASA Astrophysics Data System (ADS)

    Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula; Liebermann, Heinz-Peter; Buenker, Robert J.

    2002-08-01

    Relativistic core-potential calculations have been carried out on Omega states resulting from the interaction of Xe* (5p56s, 3P, 1)P with ground-state Kr atoms as well as for the system Ar* (3p54s, 3P, 1)P with ground-state Ne, using different basis sets and configuration interaction procedures. The present calculations on ArNe, employing larger sets of Rydberg functions than those of the previous calculations, yield totally repulsive potentials for the excited states of ArNe. Similar calculations on XeKr obtain shallow minima (600-860 cm-1) in the potential energy curves of the excited states at large internuclear distances (6.9-7.8 bohr). Dipole transition moments have been calculated and strong radiative transitions are predicted from excited states to the ground state. The 1(I) state, correlating with the metastable 3P2 state of Xe is found to have a small but nonzero dipole transition moment at short and intermediate nuclear distances leading to a radiative lifetime for the v=0 level of this state of 21.0 mus.

  4. The /A 1 Sigma +/ - /X 1 Sigma +/ system of the isotopic lithium hydrides - The molecular constants, potential energy curves, and their adiabatic corrections

    NASA Technical Reports Server (NTRS)

    Vidal, C. R.; Stwalley, W. C.

    1982-01-01

    The molecular constants and their adiabatic corrections have been determined for the (A 1 Sigma +) - (X 1 Sigma +) system of the isotopic lithium hydrides: (Li-6)H, (Li-7)H, (Li-6)D, and (Li-7)D. Using a fully quantum mechanical variational method, the potential energy curves (IPA potentials) are determined. Extending the variational method, we have obtained for the first time adiabatic corrections of potential energy curves from isotopic spectroscopic data. A significant difference between the potential energy curves of the lithium hydrides and the lithium deuterides has been observed. When Li-6 was replaced by Li-7, a significant difference was only observed for the (A 1 Sigma +) state, but not for the (X 1 Sigma +) state.

  5. Ab initio calculation of accurate dissociation energy, potential energy curve and dipole moment function for the A1Σ+ state 7LiH molecule

    NASA Astrophysics Data System (ADS)

    Shi, De-Heng; Liu, Yu-Fang; Sun, Jin-Feng; Yang, Xiang-Dong; Zhu, Zun-Lue

    2006-05-01

    The reasonable dissociation limit of the A1Σ+ state 7LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space for the first time. The whole potential energy curve and the dipole moment function for the A1Σ+ state are calculated over a wide internuclear separation range from about 0.1 to 1.4 nm. The calculated equilibrium geometry and dissociation energy of this potential energy curve are of Re=0.2487 nm and De=1.064 eV, respectively. The unusual negative values of the anharmonicity constant and the vibration-rotational coupling constant are of ωeχe=-4.7158cm-1 and αe=-0.08649cm-1, respectively. The vertical excitation energy from the ground to the A1Σ+ state is calculated and the value is of 3.613 eV at 0.15875 nm (the equilibrium position of the ground state). The highly anomalous shape of this potential energy curve, which is exceptionally flat over a wide radial range around the equilibrium position, is discussed in detail. The harmonic frequency value of 502.47cm-1 about this state is approximately estimated. Careful comparison of the theoretical determinations with those obtained by previous theories about the A1Σ+ state dissociation energy clearly shows that the present calculations are much closer to the experiments than previous theories, thus represents an improvement.

  6. Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein.

    PubMed

    Kanematsu, Yusuke; Kamikubo, Hironari; Kataoka, Mikio; Tachikawa, Masanori

    2016-01-01

    Photoactive yellow protein (PYP) has a characteristic hydrogen bond (H bond) between p-coumaric acid chromophore and Glu46, whose OH bond length has been observed to be 1.21 Å by the neutron diffraction technique [Proc. Natl. Acad. Sci. 106, 440-4]. Although it has been expected that such a drastic elongation of the OH bond could be caused by the quantum effect of the hydrogen nucleus, previous theoretical computations including the nuclear quantum effect have so far underestimated the bond length by more than 0.07 Å. To elucidate the origin of the difference, we performed a vibrational analysis of the H bond on potential energy curve with O…O distance of 2.47 Å on the equilibrium structure, and that with O…O distance of 2.56 Å on the experimental crystal structure. While the vibrationally averaged OH bond length for equilibrium structure was underestimated, the corresponding value for crystal structure was in reasonable agreement with the corresponding experimental values. The elongation of the O…O distance by the quantum mechanical or thermal fluctuation would be indispensable for the formation of a low-barrier hydrogen bond in PYP. PMID:27274362

  7. Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein

    PubMed Central

    Kanematsu, Yusuke; Kamikubo, Hironari; Kataoka, Mikio; Tachikawa, Masanori

    2015-01-01

    Photoactive yellow protein (PYP) has a characteristic hydrogen bond (H bond) between p-coumaric acid chromophore and Glu46, whose OH bond length has been observed to be 1.21 Å by the neutron diffraction technique [Proc. Natl. Acad. Sci. 106, 440–4]. Although it has been expected that such a drastic elongation of the OH bond could be caused by the quantum effect of the hydrogen nucleus, previous theoretical computations including the nuclear quantum effect have so far underestimated the bond length by more than 0.07 Å. To elucidate the origin of the difference, we performed a vibrational analysis of the H bond on potential energy curve with O…O distance of 2.47 Å on the equilibrium structure, and that with O…O distance of 2.56 Å on the experimental crystal structure. While the vibrationally averaged OH bond length for equilibrium structure was underestimated, the corresponding value for crystal structure was in reasonable agreement with the corresponding experimental values. The elongation of the O…O distance by the quantum mechanical or thermal fluctuation would be indispensable for the formation of a low-barrier hydrogen bond in PYP. PMID:27274362

  8. Low-lying electronic states of the OH radical: Potential energy curves, dipole moment functions, and transition probabilities

    NASA Astrophysics Data System (ADS)

    Qin, X.; Zhang, S. D.

    2014-12-01

    The six doublet and the two quartet electronic states (2Σ+(2), 2Σ-, 2Π(2), 2Δ, 4Σ-, and 4Π) of the OH radical have been studied using the multi-reference configuration interaction (MRCI) method where the Davidson correction, core-valence interaction and relativistic effect are considered with large basis sets of aug-cc-pv5z, aug-cc-pcv5z, and cc-pv5z-DK, respectively. Potential energy curves (PECs) and dipole moment functions are also calculated for these states for internuclear distances ranging from 0.05 nm to 0.80 nm. All possible vibrational levels and rotational constants for the bound state X2Π and A2Σ+ of OH are predicted by numerical solving the radial Schrödinger equation through the Level program, and spectroscopic parameters, which are in good agreements with experimental results, are obtained. Transition dipole moments between the ground state X2Π and other excited states are also computed using MRCI, and the transition probability, lifetime, and Franck-Condon factors for the A2Σ+-X2Π transition are discussed and compared with existing experimental values.

  9. Ground state of the polar alkali-metal-atom-strontium molecules: Potential energy curve and permanent dipole moment

    SciTech Connect

    Guerout, R.; Aymar, M.; Dulieu, O.

    2010-10-15

    In this study, we investigate the structure of the polar alkali-metal-atom-strontium diatomic molecules as possible candidates for the realization of samples of ultracold polar molecular species not yet investigated experimentally. Using a quantum chemistry approach based on effective core potentials and core polarization potentials, we model these systems as effective three-valence-electron systems, allowing for calculation of electronic properties with full configuration interaction. The potential curve and the permanent dipole moment of the {sup 2}{Sigma}{sup +} ground state are determined as functions of the internuclear distance for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit a significant permanent dipole moment, though smaller than those of the alkali-metal-atom-Rb molecules.

  10. Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces

    NASA Astrophysics Data System (ADS)

    Bytautas, Laimutis; Ruedenberg, Klaus

    2009-05-01

    The potential energy curve of the fluorine molecule in the ground electronic state Σ1g+ is determined and analyzed in the long-range region. The analysis is based on expressing the potential as the sum of the potential energy curve of the uncorrelated, but properly dissociating wave function and the correlation energy contribution. It is shown that, in the long-range region, the former becomes identical with the interaction between the quadrupoles of the fluorine atoms and the latter becomes the London dispersion interaction. The former is repulsive because of the coaxial quadrupole alignments in the Σ1g+ ground state and proportional to 1/R5. The latter is attractive and proportional to 1/R6. There moreover exists an additional repulsive force due to the loss of spin-orbit coupling upon the bond formation. As a result of these antagonistic interactions, the potential energy curve has a barrier at about 4 Å, with a value about +0.04 mhartree. The descent of the potential toward the minimum, when the atoms approach each other from infinity, begins therefore only at internuclear distances less than about twice the equilibrium distance and is then very steep.

  11. Incorporating the productivity benefits into the assessment of cost effective energy savings potential using conservation supply curves

    SciTech Connect

    Laitner, John A.; Ruth, Michael; Worrell, Ernst

    2001-07-24

    We review the relationship between energy efficiency improvement measures and productivity in industry. We propose a method to include productivity benefits in the economic assessment of the potential for energy efficiency improvement. The paper explores the implications of how this change in perspective might affect the evaluation of energy-efficient technologies for a study of the iron and steel industry in the U.S. It is found that including productivity benefits explicitly in the modeling parameters would double the cost-effective potential for energy efficiency improvement, compared to an analysis excluding those benefits. We provide suggestions for future research for this important area.

  12. Ab initio study of the RbSr electronic structure: Potential energy curves, transition dipole moments, and permanent electric dipole moments

    SciTech Connect

    Pototschnig, Johann V. Krois, Günter; Lackner, Florian; Ernst, Wolfgang E.

    2014-12-21

    Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm{sup −1}. We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s {sup 2}S) + Sr (5s4d {sup 3}P°) and Rb (5p {sup 2}P°) + Sr (5s{sup 2} {sup 1}S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s {sup 2}S) + Sr (5s4d {sup 3}P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

  13. An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

    SciTech Connect

    Vazquez-Mayagoitia, Alvaro; Sherrill, David; Apra, Edoardo; Sumpter, Bobby G

    2010-01-01

    A recently proposed double-hybrid functional called XYG3 and a semilocal GGA functional (B97-D) with a semiempirical correction for van der Waals interactions have been applied to study the potential energy curves along the dissociation coordinates of weakly bound pairs of molecules governed by London dispersion and induced dipole forces. Molecules treated in this work were the parallel sandwich, T-shaped, and parallel-displaced benzene dimer, (C6H6)2; hydrogen sulfide and benzene, H2S C6H6; methane and benzene, CH4 C6H6; the methane dimer, (CH4)2; and the pyridine dimer, (C5H5N)2. We compared the potential energy curves of these functionals with previously published benchmarks at the coupled cluster singles, doubles, and perturbative triplets [CCSD(T)] complete-basis-set limit. Both functionals, XYG3 and B97-D, exhibited very good performance, reproducing accurate energies for equilibrium distances and a smooth behavior along the dissociation coordinate. Overall, we found an agreement within a few tenths of one kcal mol-1 with the CCSD(T) results across the potential energy curves.

  14. Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum.

    PubMed

    Bytautas, Laimutis; Matsunaga, Nikita; Ruedenberg, Klaus

    2010-02-21

    In the first paper of this series, a very accurate ab initio potential energy curve of the (3)Sigma(g)(-) ground state of O(2) has been determined in the approximation that all valence shell electron correlations were calculated at the complete basis set limit. In the present study, the corrections arising from core electron correlations and relativity effects, viz., spin-orbit coupling and scalar relativity, are determined and added to the potential energy curve. From the 24 points calculated on this curve, an analytical expression in terms of even-tempered Gaussian functions is determined and, from it, the vibrational and rotational energy levels are calculated by means of the discrete variable representation. We find 42 vibrational levels. Experimental data (from the Schumann-Runge band system) only yield the lowest 36 levels due to significant reduction in the transition intensities of higher levels. For the 35 term values G(v), the mean absolute deviation between theoretical and experimental data is 12.8 cm(-1). The dissociation energy with respect to the lowest vibrational energy is calculated within 25 cm(-1) of the experimental value of 41,268.2+/-3 cm(-1). The theoretical crossing between the (3)Sigma(g)(-) state and the (1)Sigma(g)(+) state is found to occur at 2.22 A and the spin-orbit coupling in this region is analyzed. PMID:20170227

  15. Spectroscopic constants of diatomic molecules computed correcting Hartree-Fock or general-valence-bond potential-energy curves with correlation-energy functionals

    NASA Astrophysics Data System (ADS)

    Pérez-Jordá, José M.; San-Fabián, Emilio; Moscardó, Federico

    1992-04-01

    The Kohn-Sham energy with exact exchange [using the exact Hartree-Fock (HF) exchange but an approximate correlation-energy functional] may be computed very accurately by adding the correlation obtained from the HF density to the total HF energy. Three density functionals are used: local spin density (LSD), LSD with self-interaction correction, and LSD with generalized gradient correction. This scheme has been extended (Lie-Clementi, Colle-Salvetti, and Moscardo-San-Fabian) to be used with general-valence-bond (GVB) energies and wave functions, so that the extra correlation included in the GVB energy is not counted again. The effect of all these approximate correlations on HF or GVB spectroscopic constants (Re,ωe, and De) is studied. Approximate relations showing how correlation affects them are derived, and may be summarized as follows: (1) the effect on Re and ωe depends only on the correlation derivative at Re, and (2) the effect on De depends mainly on the correlation difference between quasidissociated and equilibrium geometries. A consequence is that all the correlation corrections tested here give larger ωe and De and shorter Re than the uncorrected HF or GVB values. This trend is correct for De for both HF and GVB. For Re and ωe, it is correct in most cases for GVB, but it often fails for the HF cases. A comparison is made with Kohn-Sham calculations with both exchange and correlation approximated. As a final conclusion, it is found that, within the present scheme, a qualitatively correct HF or GVB potential-energy curve, together with a correlation-energy approximation with correct dissociation behavior, is crucial for obtaining good estimates of spectroscopic constants.

  16. Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

    SciTech Connect

    Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel

    2015-01-28

    The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the CIPSI approach (Configuration Interaction using a Perturbative Selection made Iteratively). The trial wavefunction used in FN-DMC is directly issued from the deterministic CI program; no Jastrow factor is used and no preliminary multi-parameter stochastic optimization of the trial wavefunction is performed. The nodes of CIPSI wavefunctions are found to reduce significantly the fixed-node error and to be systematically improved upon increasing the number of selected determinants. To reduce the non-parallelism error of the potential energy curve, a scheme based on the use of a R-dependent number of determinants is introduced. Using Dunning’s cc-pVDZ basis set, the FN-DMC energy curve of F{sub 2} is found to be of a quality similar to that obtained with full configuration interaction/cc-pVQZ.

  17. Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor)

    2001-01-01

    The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

  18. Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approaches.

    PubMed

    Moura, Carlos E V de; Oliveira, Ricardo R; Rocha, Alexandre B

    2013-05-01

    Potential energy curves and inner-shell ionization energies of carbon monoxide, oxygen and nitrogen molecules were calculated using several forms of the inner-shell multiconfigurational self-consistent field (IS-MCSCF) method-a recently proposed protocol to obtain specifically converged inner-shell states at this level. The particular forms of the IS-MCSCF method designated IS-GVB-PP, IS-FVBL and IS-CASSCF stand for perfect pairing generalized valence bond, full valence bond-like MCSCF and complete active space self consistent field, respectively. A comparison of these different versions of the IS-MCSCF method was carried out for the first time. The results indicate that inner-shell states are described accurately even for the simplest version of the method (IS-GVB-PP). Dynamic correlation was recovered by multireference configuration interaction or multireference perturbation theory. For molecules not having equivalent atoms, all methods led to comparable and accurate transition energies. For molecules with equivalent atoms, the most accurate results were obtained by multireference perturbation theory. Scalar relativistic effects were accounted for using the Douglas-Kroll-Hess Hamiltonian. PMID:23070335

  19. Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach

    NASA Astrophysics Data System (ADS)

    Tarana, Michal; Čurík, Roman

    2016-01-01

    We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron R -matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances R from 20 to 400 bohrs and energies corresponding to n from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers n ) and computations based on contact-potential models (higher quantum numbers n ).

  20. Two-electron R-matrix approach to calculations of potential-energy curves of long-range Rydberg molecules

    NASA Astrophysics Data System (ADS)

    Tarana, Michal; Čurík, Roman

    2016-05-01

    We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. The method is based on a two-electron R-matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is applied to a study of Rydberg states of Rb2 for internuclear separations R from 40 to 320 bohrs and energies corresponding to n from 7 to 30. We report bound states associated with the low-lying 3Po resonance and with the virtual state of the rubidium atom that turn into ion-pair-like bound states in the Coulomb potential of the atomic Rydberg core. The results are compared with previous calculations based on single-electron models employing a zero-range contact-potential and short-range modele potential. Czech Science Foundation (Project No. P208/14-15989P).

  1. Undulations of the potential-energy curves for highly excited electronic states in diatomic molecules related to the atomic orbital undulations

    NASA Astrophysics Data System (ADS)

    Yiannopoulou, Alexandra; Jeung, Gwang-Hi; Park, Su Jin; Lee, Hyo Sug; Lee, Yoon Sup

    1999-02-01

    We present potential-energy curves for highly excited electronic states of diatomic molecules showing spectacular undulations including multiple barriers and wells. Those undulations unrelated to avoided crossings are closely correlated with the oscillations of atomic radial electron density in the Rydberg states. The LiHe, LiNe, and LiH cases are examined with an accurate quantum chemical calculation. For the Σ+ states originating from the ns, np, nd, or nf states of lithium atom, n-2 potential barriers and the same number of potential wells exist. The 4 1Σ+g(F) state of Li2 also shows the energy barrier of the same origin. This spectroscopic property is supposed to be more general in diatomic molecules and other small molecules.

  2. Benchmark Calculations with Correlated Molecular Wave Functions. XIII. Potential Energy Curves for He-2, Ne-2, and Ar-2 Using Correlation Consistent Basis Sets Through Augmented Sextuple Zeta.

    SciTech Connect

    Mourik, Van Tonja; Wilson, Angela K.; Dunning, Thomas H.

    1999-02-20

    The potential energy curves of the rare gas dimers He2, Ne2, and Ar2 have been computed using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets through triply augmented t-aug-cc-pV6Z sets, with the augmented sextuple basis sets being reported herein. Several methods for including electron correlation were investigated, namely Moller Plesset perturbation theory (MP2, MP3 and MP4) and coupled cluster theory [CCSD and CCSD(T)].

  3. Full Empirical Potential Curves and Improved Dissociation Energies for the X ^1Σ^+ and a ^1Π States of CH^+

    NASA Astrophysics Data System (ADS)

    Cho, Young-Sang; Le Roy, Robert

    2014-06-01

    CH^+ has been a species of interest since the dawn of molecular astrophysics,and it is an important intermediate in combustion processes. In the domain of `conventional' spectroscopy there have been a number of studies of low v' and v" portions of the A ^1Π-X ^1Σ^+ band system of various isotopologues, and Amano recently reported microwave measurements of the ground-state R(0) lines of 12CH^+, 13CH^+ and 12CD^+. used photodissociation spectroscopy to observe transitions to very high-J' tunneling-predissociation levels (shape resonances) involving v(A)=0-10, for many of which they also measured the photo-fragment kinetic energy release. More recently Hechtfischer et al. used photodissociation spectroscopy of `Feschbach resonance' levels at very high v'(A) and low J' to obtain the first direct measurement of the 12CH^+ dissociation energy with near-spectroscopic accuracy (± 1.1 cm-1). However, to date, all analyses of the data for this system had been performed using traditional band-constant or Dunham-expansion fits to data for the lowest vibrational levels, and there have been no attempts to combine the `conventional' low-v data with the high-J' and high-v' photodissociation data in a single treatment. The present work has addressed this problem by performing a Direct-Potential-Fit (DPF) analysis that obtains full analytic potential energy functions for the X ^1Σ^+ and A ^1Π states of CH^+ that are able to account for all of the available data (on average) within their uncertainties. A.E. Douglas and G. Herzberg, Astrophys. J. 94, 381 (1941). T. Amano, Astrophys. J. Lett. {716}, L1 (2010) H. Helm, P.C. Crosby, M.M. Graff and J.T. Mosley, Phys. Rev. A 25, 304 (1982) U. Hechtfischer and C. J. Williams, M. Lange, J. Linkemann, D. Schwalm, R. Wester, A. Wolf and D. Zajfman, J.Chem.Phys. 117, 8754 (2002). H.S.P. Müller, Astron. Astrophys. 514, L7 (2010)

  4. Ab initio pair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon

    NASA Astrophysics Data System (ADS)

    Vogel, Eckhard; Jäger, Benjamin; Hellmann, Robert; Bich, Eckard

    2010-12-01

    A recent argon-argon interatomic potential energy curve determined from quantum-mechanical ab initio calculations and described with an analytical representation [B. Jäger, R. Hellmann, E. Bich, and E. Vogel, Mol. Phys. 107, 2181 (2009); 108, 105 (2010)] was used to calculate the most important thermophysical properties of argon governed by two-body interactions. Second pressure, acoustic, and dielectric virial coefficients as well as viscosity and thermal conductivity in the limit of zero density were computed for natural argon from 83 to 10,000 K. The calculated values for the different thermophysical properties are compared with available experimental data and values computed for other argon-argon potentials. This extensive analysis shows that the proposed potential is superior to all previous ones and that the calculated thermophysical property values are accurate enough to be applied as standard values for the complete temperature range of the calculations.

  5. State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas.

    PubMed

    Jäger, Benjamin; Hellmann, Robert; Bich, Eckard; Vogel, Eckhard

    2016-03-21

    A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only at a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower. PMID:27004873

  6. State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas

    NASA Astrophysics Data System (ADS)

    Jäger, Benjamin; Hellmann, Robert; Bich, Eckard; Vogel, Eckhard

    2016-03-01

    A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only at a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.

  7. Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

    SciTech Connect

    Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus; Windus, Theresa L.

    2013-12-07

    The diatomic carbon molecule has a complex electronic structure with a large number of low-lying electronic excited states. In this work, the potential energy curves (PECs) of the four lowest lying singlet states (X-1 Sigma(+)(g), A(1)Pi(u), B-1 Delta(g), and B'(1)Sigma(+)(g)) were obtained by high-level ab initio calculations. Valence electron correlation was accounted for by the correlation energy extrapolation by intrinsic scaling (CEEIS) method. Additional corrections to the PECs included core-valence correlation and relativistic effects. Spin-orbit corrections were found to be insignificant. The impact of using dynamically weighted reference wave functions in conjunction with CEEIS was examined and found to give indistinguishable results from the even weighted method. The PECs showed multiple curve crossings due to the B-1 Delta(g) state as well as an avoided crossing between the two (1)Sigma(+)(g) states. Vibrational energy levels were computed for each of the four electronic states, as well as rotational constants and spectroscopic parameters. Comparison between the theoretical and experimental results showed excellent agreement overall. Equilibrium bond distances are reproduced to within 0.05 %. The dissociation energies of the states agree with experiment to within similar to 0.5 kcal/mol, achieving "chemical accuracy." Vibrational energy levels show average deviations of similar to 20 cm(-1) or less. The B-1 Delta(g) state shows the best agreement with a mean absolute deviation of 2.41 cm(-1). Calculated rotational constants exhibit very good agreement with experiment, as do the spectroscopic constants.

  8. Distributed Gaussian basis sets: a comparison with finite difference Hartree Fock calculations for potential energy curves of H2, LiH and BH

    NASA Astrophysics Data System (ADS)

    Glushkov, V. N.; Kobus, J.; Wilson, S.

    2008-10-01

    Within the Hartree-Fock approximation, distributed basis sets of s-type Gaussian functions are used to compute those portions of the ground-state potential energy curves of the H2, LiH and BH molecules for which the model is appropriate. The exponents are generated using the even-tempered prescription and an anharmonic model is employed to distribute the basis functions. For few-electron diatomic systems, this approach is known to support sub-μHartree accuracy for electronic energies. For the molecules studied in the present work, matrix Hartree-Fock energy expectation values are compared with finite difference Hartree-Fock calculations carried out at the same geometries and using grids designed to support an accuracy of at least 1 nanoHartree. The distributed basis sets developed in this work support matrix Hartree-Fock energies which differ from the corresponding finite difference energies by 0.41, 0.58 and 0.68 μHartree, respectively, for the ground states of the H2, LiH and BH molecules at their equilibrium geometries. For each of these systems, a sub-μHartree level of accuracy is supported for a range of geometries.

  9. The determination of potential energy curve and dipole moment of the (5)0(+) electronic state of (85)Rb(133)Cs molecule by high resolution photoassociation spectroscopy.

    PubMed

    Yuan, Jinpeng; Zhao, Yanting; Ji, Zhonghua; Li, Zhonghao; Kim, Jin-Tae; Xiao, Liantuan; Jia, Suotang

    2015-12-14

    We present the formation of ultracold (85)Rb(133)Cs molecules in the (5)0(+) electronic state by photoassociation and their detection via resonance-enhanced two-photon ionization. Up to v = 47 vibrational levels including the lowest v = 0 vibrational and lowest J = 0 levels are identified with rotationally resolved high resolution photoassociation spectra. Precise Dunham coefficients are determined for the (5)0(+) state with high accuracy, then the Rydberg-Klein-Rees potential energy curve is derived. The electric dipole moments with respect to the vibrational numbers of the (5)0(+) electronic state of (85)Rb(133)Cs molecule are also measured in the range between 1.9 and 4.8 D. These comprehensive studies on previously unobserved rovibrational levels of the (5)0(+) state are helpful to understand the molecular structure and discover suitable transition pathways for transferring ultracold atoms to deeply bound rovibrational levels of the electronic ground state. PMID:26671380

  10. The determination of potential energy curve and dipole moment of the (5)0+ electronic state of 85Rb133Cs molecule by high resolution photoassociation spectroscopy

    NASA Astrophysics Data System (ADS)

    Yuan, Jinpeng; Zhao, Yanting; Ji, Zhonghua; Li, Zhonghao; Kim, Jin-Tae; Xiao, Liantuan; Jia, Suotang

    2015-12-01

    We present the formation of ultracold 85Rb133Cs molecules in the (5)0+ electronic state by photoassociation and their detection via resonance-enhanced two-photon ionization. Up to v = 47 vibrational levels including the lowest v = 0 vibrational and lowest J = 0 levels are identified with rotationally resolved high resolution photoassociation spectra. Precise Dunham coefficients are determined for the (5)0+ state with high accuracy, then the Rydberg-Klein-Rees potential energy curve is derived. The electric dipole moments with respect to the vibrational numbers of the (5)0+ electronic state of 85Rb133Cs molecule are also measured in the range between 1.9 and 4.8 D. These comprehensive studies on previously unobserved rovibrational levels of the (5)0+ state are helpful to understand the molecular structure and discover suitable transition pathways for transferring ultracold atoms to deeply bound rovibrational levels of the electronic ground state.

  11. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl

    SciTech Connect

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

    We present for the first time a coherent ab initio study of 39 states of valence, Rydberg, and ion-pair character of the diatomic interhalogen ICl species through large scale multireference variational methods including spin-orbit effects coupled with quantitative basis sets. Various avoided crossings are responsible for a non-adiabatic behaviour creating a wonderful vista for its theoretical description. Our molecular constants are compared with all available experimental data with the aim to assist experimentalists especially in the high energy regime of up to ∼95 000 cm{sup −1}.

  12. Titania nanorods curve to lower their energy.

    PubMed

    Zhang, Hengzhong; Finnegan, Michael P; Banfield, Jillian F

    2013-08-01

    Spontaneous formation of curved nanorods is generally unexpected, since curvature introduces strain energy. However, electron microscopy shows that under hydrothermal conditions, some nanorods grown by oriented attachment of small anatase particles on {101} surfaces are curved and dislocation free. Molecular dynamics simulations show that the lattice energy of a curved anatase rod is actually lower than that of a linear rod due to more attractive long-range interatomic Coulombic interactions among atoms in the curved rod. The thermodynamic driving force stemming from lattice energy could be harnessed to produce asymmetric morphologies unexpected from classical Ostwald ripening with unusual shapes and properties. PMID:23794056

  13. Transmission of wave energy in curved ducts

    NASA Technical Reports Server (NTRS)

    Rostafinski, W.

    1973-01-01

    A formation of wave energy flow was developed for motion in curved ducts. A parametric study over a range of frequencies determined the ability of circular bends to transmit energy for the case of perfectly rigid walls.

  14. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    SciTech Connect

    Gou, Dezhi; Kuang, Xiaoyu Gao, Yufeng; Huo, Dongming

    2015-01-21

    In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.

  15. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    NASA Astrophysics Data System (ADS)

    Gou, Dezhi; Kuang, Xiaoyu; Gao, Yufeng; Huo, Dongming

    2015-01-01

    In this paper, we systematically investigate the electronic structure for the 2Σ+ ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.

  16. Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment.

    PubMed

    Gou, Dezhi; Kuang, Xiaoyu; Gao, Yufeng; Huo, Dongming

    2015-01-21

    In this paper, we systematically investigate the electronic structure for the (2)Σ(+) ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained. PMID:25612710

  17. The determination of potential energy curve and dipole moment of the (5) 0+ electronic state of 85 Rb133 Cs molecule by high resolution photoassociation spectroscopy

    NASA Astrophysics Data System (ADS)

    Yuan, Jinpeng; Zhao, Yanting; Ji, Zhonghua; Li, Zhonghao; Kim, Jin-Tae; Xiao, Liantuan; Jia, Suotang

    2016-05-01

    The creation and manipulation of ultracold polar molecules have attracted intensive attentions due to their permanent electric dipole moments interacting strongly with an external electric field and with long-range dipole-dipole force, which facilitate applications such as precision measurement, quantum control of cold chemical reactions, and quantum computation. The (5) 0+ state is a good candidate to produce ultracold ground state RbCs molecule through a short-range photoassociation (PA). We present the formation of ultracold 85 Rb133 Cs molecules in the (5) 0+ electronic state by PA and their detection via resonance-enhanced two-photon ionization. Up to v = 47 vibrational levels including the lowest v = 0 and lowest J = 0 levels are identified with high resolution. Precise Dunham coefficients and the Rydberg-Klein-Rees potential energy curve of the (5) 0+ state are determined The electric dipole moments with respect to the vibrational numbers of the (5) 0+ electronic state are also measured in the range between 1.9 and 4.8 D. These comprehensive studies on previously unobserved rovibrational levels of the (5) 0+ state are helpful to understand the molecular structure and discover suitable transition pathways for transferring to the lowest rovibrational level of the ground state.

  18. Theoretical study on ten Λ-S states of Si2(-) anion: potential energy curves, spectroscopy and spin-orbit couplings.

    PubMed

    Liu, Hui; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2013-05-01

    The potential energy curves (PECs) of seventeen Ω states generated from the ten Λ-S states of the Si2(-) anion are studied in detail using an ab initio quantum chemical method for the first time. The PECs are calculated for internuclear separations from 0.10 to 1.20 nm by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson modification. The spin-orbit coupling is accounted for by the Breit-Pauli Hamiltonian. Core-valence correlation and scalar relativistic corrections are considered. Core-valence correlation corrections are included using an aug-cc-pCVTZ basis set. Scalar relativistic correction calculations are made with the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. Obvious effect of core-valence correlation corrections on the PECs is observed, in particular for the two lowest (2)Πu and (2)Σg(+) Λ-S states. All the PECs are extrapolated to the complete basis set limit. The lowest (2)Πu Λ-S state is found to be the ground state of Si2(-) anion. The convergence observations of present calculations are made and the convergent behavior is discussed with respect to the basis set and level of theory. The effects of core-electron correlations on the energy splitting are studied by the all-electron aug-cc-pCVTZ basis set. Using these PECs, the spectroscopic parameters of Λ-S and Ω states involved are determined. The vibrational manifolds are evaluated for each Λ-S and Ω state of non-rotation Si2(-) anion. It shows that the spectroscopic parameters and molecular constants of ten Λ-S and seventeen Ω states reported here can be expected to be reliable predicted ones. PMID:23501942

  19. Nonadiabatic transitions at potential curve crossings

    SciTech Connect

    Nakamura, Hiroki; Zhu, Chaoyuan

    1996-12-31

    Recently, the Landau-Zener-Stueckelberg problems have been completely solved in a form convenient for various applications. A summary of the results will be reported. Other related subjects such as multi-level curve crossing and conical intersection problems will also be briefly touched upon.

  20. Accurate calculations on 9 Λ-S and 28 Ω states of NSe radical in the gas phase: potential energy curves, spectroscopic parameters and spin-orbit couplings.

    PubMed

    Shi, Deheng; Li, Peiling; Sun, Jinfeng; Zhu, Zunlue

    2014-01-01

    The potential energy curves (PECs) of 28 Ω states generated from 9 Λ-S states (X(2)Π, 1(4)Π, 1(6)Π, 1(2)Σ(+), 1(4)Σ(+), 1(6)Σ(+), 1(4)Σ(-), 2(4)Π and 1(4)Δ) are studied for the first time using an ab initio quantum chemical method. All the 9 Λ-S states correlate to the first two dissociation limits, N((4)Su)+Se((3)Pg) and N((4)Su)+Se((3)Dg), of NSe radical. Of these Λ-S states, the 1(6)Σ(+), 1(4)Σ(+), 1(6)Π, 2(4)Π and 1(4)Δ are found to be rather weakly bound states. The 1(2)Σ(+) is found to be unstable and has double wells. And the 1(6)Σ(+), 1(4)Σ(+), 1(4)Π and 1(6)Π are found to be the inverted ones with the SO coupling included. The PEC calculations are made by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson modification. The spin-orbit coupling is accounted for by the state interaction approach with the Breit-Pauli Hamiltonian. The convergence of the present calculations is discussed with respect to the basis set and the level of theory. Core-valence correlation corrections are included with a cc-pCVTZ basis set. Scalar relativistic corrections are calculated by the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. All the PECs are extrapolated to the complete basis set limit. The variation with internuclear separation of spin-orbit coupling constants is discussed in brief for some Λ-S states with one shallow well on each PEC. The spectroscopic parameters of 9 Λ-S and 28 Ω states are determined by fitting the first ten vibrational levels whenever available, which are calculated by solving the rovibrational Schrödinger equation with Numerov's method. The splitting energy in the X(2)Π Λ-S state is determined to be about 864.92 cm(-1), which agrees favorably with the measurements of 891.80 cm(-1). Moreover, other spectroscopic parameters of Λ-S and Ω states involved here are

  1. Accurate calculations on the 12 electronic states and 23 Ω states of the SiBr+ cation: potential energy curves, spectroscopic parameters and spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Shi, De-Heng; Liu, Qionglan; Yu, Wei; Sun, Jinfeng; Zhu, Zunlue

    2014-05-01

    The potential energy curves (PECs) of 23 Ω states generated from the 12 electronic states (X1 Σ +, 21 Σ +, 11 Σ -, 11 Π, 21 Π, 11 Δ, 13 Σ +, 23 Σ +, 13 Σ -, a3 Π, 23 Π and 13 Δ) are studied for the first time. All the states correlate to the first dissociation channel of the SiBr+ cation. Of these electronic states, the 23 Σ + is the repulsive one without the spin-orbit coupling, whereas it becomes the bound one with the spin-orbit coupling added. On the one hand, without the spin-orbit coupling, the 11 Π, 21 Π and 23 Π are the rather weakly bound states, and only the 11 Π state possesses the double well; on the other hand, with the spin-orbit coupling included, the a3 Π and 11 Π states possess the double well, and the 13 Σ + and 13 Σ - are the inverted states. The PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with the Davidson modification. Scalar relativistic correction is calculated by the third-order Douglas-Kroll Hamiltonian approximation with a cc-pVTZ-DK basis set. Core-valence correlation correction is included with a cc-pCVTZ basis set. The spin-orbit coupling is accounted for by the state interaction method with the Breit-Pauli Hamiltonian using the all-electron aug-cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The variation with internuclear separation of the spin-orbit coupling constant is discussed in brief. The spectroscopic parameters are evaluated for the 11 bound electronic states and the 23 bound Ω states, and are compared with available measurements. Excellent agreement has been found between the present results and the experimental data. It demonstrates that the spectroscopic parameters reported here can be expected to be reliably predicted ones. The Franck-Condon factors and radiative lifetimes of the transitions from the a3 Π 0 + and a3 Π 1 states to the X1 Σ + 0+ state are calculated for several low vibrational levels, and

  2. Calculations of 21 Λ-S and 42 Ω states of BC molecule: Potential energy curves, spectroscopic parameters and spin-orbit coupling effect.

    PubMed

    Xing, Wei; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2016-01-15

    The potential energy curves (PECs) were calculated for the 42 Ω states generated from the 21 Λ-S states (X(4)Σ(-), A(4)Π, B(4)Σ(-), a(2)Π, b(2)Σ(-), c(2)Δ, d(2)Σ(+), e(2)Π, 3(2)Π, 4(2)Π, 5(2)Π, 2(2)Σ(-), 3(2)Σ(-), 2(2)Σ(+), 3(2)Σ(+), 2(2)Δ, 3(2)Δ, 1(4)Σ(+), 2(4)Π, 1(4)Δ and 1(2)Φ), which originated from the lowest two dissociation channels, B((2)Pu)+C((3)Pg) and B((2)Pu)+C((1)Dg), of the BC molecule. The PECs were calculated for internuclear separations from 0.08 to 1.10 nm using the CASSCF method, which was followed by the icMRCI approach with the aug-cc-pV6Z basis set. Of these 21 Λ-S states, the e(2)Π, 2(2)Δ, 2(2)Σ(-), 4(2)Π, 1(2)Φ and 3(2)Δ possess the double wells. The A(4)Π, a(2)Π, c(2)Δ, 2(4)Π, 4(2)Π, 5(2)Π, 1(4)Δ and 1(2)Φ states are inverted with the spin-orbit coupling (SOC) effect taken into account. The first well of e(2)Π state and the second well of 4(2)Π and 2(2)Δ states do not have any vibrational states whether with or without the SOC effect included. All the Λ-S and Ω states involved in this paper are bound states. Scalar relativistic correction was included by the third-order Douglas-Kroll Hamiltonian approximation at the level of an aug-cc-pV5Z basis set. Core-valence correlation correction was included at the level of an aug-cc-pCV5Z basis set. The SOC effect was accounted for by the state interaction method with the Breit-Pauli Hamiltonian and the all-electron cc-pCV5Z basis set. The PECs of all the states were extrapolated to the complete basis set limit. The spectroscopic parameters were obtained. The vibrational properties of several Λ-S and Ω states with the relatively shallow wells were evaluated. The SOC effect on the spectroscopic parameters is not obvious for almost all the states. The spectroscopic properties reported in this paper can be expected to be reliably predicted ones. PMID:26476070

  3. Accurate calculations on 12 Λ-S and 28 Ω states of BN+ cation: potential energy curves, spectroscopic parameters and spin-orbit coupling.

    PubMed

    Shi, Deheng; Liu, Qionglan; Sun, Jinfeng; Zhu, Zunlue

    2014-03-25

    The potential energy curves (PECs) of 28 Ω states generated from the 12 states (X(4)Σ(-), 1(2)Π, 1(2)Σ(-), 1(2)Δ, 1(2)Σ(+), 2(2)Π, A(4)Π, B(4)Σ(-), 3(2)Π, 1(6)Σ(-), 2(2)Σ(-) and 1(6)Π) of the BN(+) cation are studied for the first time for internuclear separations from about 0.1 to 1.0 nm using an ab initio quantum chemical method. All the Λ-S states correlate to the first four dissociation channels. The 1(6)Σ(-), 3(2)Π and A(4)Π states are found to be the inverted ones. The 1(2)Σ(+), 2(2)Π, 3(2)Π and 2(2)Σ(-) states are found to possess the double well. The PECs are calculated by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. Core-valence correlation correction is included by a cc-pCV5Z basis set. Scalar relativistic correction is calculated by the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. The convergent behavior of present calculations is discussed with respect to the basis set and level of theory. The spin-orbit coupling is accounted for by the state interaction approach with the Breit-Pauli Hamiltonian using the all-electron cc-pCV5Z basis set. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are obtained, and the vibrational properties of 1(2)Σ(+), 2(2)Π, 3(2)Π and 2(2)Σ(-) states are evaluated. Analyses demonstrate that the spectroscopic parameters reported here can be expected to be reliably predicted ones. The conclusion is gained that the effect of spin-orbit coupling on the spectroscopic parameters are not obvious almost for all the Λ-S states involved in the present paper. PMID:24334021

  4. Potential energy curves, spectroscopic parameters, and spin-orbit coupling: a theoretical study on 24 Λ-S and 54 Ω states of C2(+) cation.

    PubMed

    Shi, Deheng; Niu, Xianghong; Sun, Jinfeng; Zhu, Zunlue

    2013-03-01

    The potential energy curves (PECs) of 24 Λ-S states and 54 Ω states of the C2(+) cation are studied in detail using an ab initio quantum chemical method. All the PEC calculations are made for internuclear separations from 0.09 to 1.11 nm by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q). All the Λ-S states involved dissociate into the first dissociation limit, C((3)Pg) + C(+)((2)Pu), of C2(+) cation, of which only the 2(2)Σg(-) and 2(4)Σg(-) are repulsive. The spin-orbit (SO) coupling effect is accounted for by the Breit-Pauli Hamiltonian with an aug-cc-pCVTZ basis set. To improve the quality of PECs, core-valence correlation and scalar relativistic corrections are included. Core-valence correlation corrections are taken into account with an aug-cc-pCVTZ basis set. Scalar relativistic correction calculations are done by the third-order Douglas-Kroll Hamiltonian approximation with the cc-pVQZ basis set. All the PECs are extrapolated to the complete basis set limit. The convergence observations of present calculations are made, and the convergent behavior is discussed with respect to the basis set and level of theory. With the PECs obtained by the MRCI+Q/CV+DK+56 calculations, the spectroscopic parameters of 22 Λ-S bound states of C2(+) cation are evaluated by fitting the first ten vibrational levels, which are obtained by solving the rovibrational Schrödinger equation using Numerov's method. In addition, the spectroscopic parameters of 51 Ω bound states generated from these Λ-S bound states are also obtained. The spectroscopic parameters are compared with those reported in the literature. Excellent agreement with available measurements is found. It is expected that the spectroscopic parameters of Λ-S and Ω states reported here are reliable predicted ones. PMID:23391347

  5. Accurate calculations on the 22 electronic states and 54 spin-orbit states of the O2 molecule: potential energy curves, spectroscopic parameters and spin-orbit coupling.

    PubMed

    Liu, Hui; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue; Shulin, Zhang

    2014-04-24

    The potential energy curves (PECs) of 54 spin-orbit states generated from the 22 electronic states of O2 molecule are investigated for the first time for internuclear separations from about 0.1 to 1.0nm. Of the 22 electronic states, the X(3)Σg(-), A(')(3)Δu, A(3)Σu(+), B(3)Σu(-), C(3)Πg, a(1)Δg, b(1)Σg(+), c(1)Σu(-), d(1)Πg, f(1)Σu(+), 1(5)Πg, 1(3)Πu, 2(3)Σg(-), 1(5)Σu(-), 2(1)Σu(-) and 2(1)Δg are found to be bound, whereas the 1(5)Σg(+), 2(5)Σg(+), 1(1)Πu, 1(5)Δg, 1(5)Πu and 2(1)Πu are found to be repulsive ones. The B(3)Σu(-) and d(1)Πg states possess the double well. And the 1(3)Πu, C(3)Πg, A'(3)Δu, 1(5)Δg and 2(5)Σg(+) states are the inverted ones when the spin-orbit coupling is included. The PEC calculations are done by the complete active space self-consistent field (CASSCF) method, which is followed by the internally contracted multireference configuration interaction (icMRCI) approach with the Davidson correction. Core-valence correlation and scalar relativistic corrections are taken into account. The convergence of present calculations is evaluated with respect to the basis set and level of theory. The vibrational properties are discussed for the 1(5)Πg, 1(3)Πu, d(1)Πg and 1(5)Σu(-) states and for the second well of the B(3)Σu(-) state. The spin-orbit coupling effect is accounted for by the state interaction method with the Breit-Pauli Hamiltonian. The PECs of all the electronic states and spin-orbit states are extrapolated to the complete basis set limit. The spectroscopic parameters are obtained, and compared with available experimental and other theoretical results. Analyses demonstrate that the spectroscopic parameters reported here can be expected to be reliably predicted ones. The conclusion is obtained that the effect of spin-orbit coupling on the spectroscopic parameters are small almost for all the electronic states involved in this paper except for the 1(5)Σu(-), 1(5)Πg and 1(3)Πu. PMID:24486866

  6. Factors Affecting the Shape of Current-Potential Curves.

    ERIC Educational Resources Information Center

    Maloy, J. T.

    1983-01-01

    Voltammetry, the fundamental electrochemical experiment, is the measurement of the current which flows at an electrode as a function of the potential applied to the electrode. Such an experiment is discussed, focusing on factors which influence the shape of the current potential curve. (JN)

  7. Potential curves for Na2/+/ and resonance charge transfer cross sections.

    NASA Technical Reports Server (NTRS)

    Bottcher, C.; Allison, A. C.; Dalgarno, A.

    1971-01-01

    A mode potential method, applied earlier to the positively charged diatomic lithium molecule Li2(+), is used to calculate the six lowest potential energy curves of Na2(+). Charge transfer cross sections are calculated for Li(+) on Li and for Na(+) on Na and found to be in reasonable agreement with experiment.

  8. Perfect absorbers on curved surfaces and their potential applications.

    PubMed

    Alaee, Rasoul; Menzel, Christoph; Rockstuhl, Carsten; Lederer, Falk

    2012-07-30

    Recently perfect metamaterial absorbers triggered some fascination since they permit the observation of an extreme interaction of light with a nanostructured thin film. For the first time we evaluate here the functionality of such perfect absorbers if they are applied on curved surfaces. We probe their optical response and discuss potential novel applications. Examples are the complete suppression of back-scattered light from the covered objects, rendering it cloaked in reflection, and their action as optical black holes. PMID:23038388

  9. Ab initio investigation of the autoionization process Ar*(4s {sup 3}P{sub 2}, {sup 3}P{sub 0})+Hg{yields}(Ar-Hg){sup +}+e{sup -}: Potential energy curves and autoionization widths, ionization cross sections, and electron energy spectra

    SciTech Connect

    Thiel, Linda; Hotop, Hartmut; Meyer, Wilfried

    2005-05-08

    Multireference configuration interaction (MRCI) calculations have been performed for the Ar*(4s {sup 3}P{sub 2,0})+Hg collision complex. Feshbach projection based on orbital occupancy defines the entrance channel resonance states and provides their potential energy curves as well as resonance-continuum coupling matrix elements, which are turned into an autoionization width function by Stieltjes imaging. Coupled cluster calculations with singles, doubles, and pertubative triples [CCSD(T)] give the exit channel potential of ArHg{sup +}. The Hg{sup 20+} core is treated by a scalar-relativistic effective core potential, reparametrized to reproduce experimental excitation and ionization energies. Spin-orbit interaction is included for the Ar* open 3p shell. The nuclear motion is treated within the local complex potential approximation. Ionization occurs for 85% ({sup 3}P{sub 0}) and 98% ({sup 3}P{sub 2}) of the symmetry allowed close collisions. Calculated ionization cross sections show good agreement with experimental data. The difference potential of the collision complex is remarkably flat down to internuclear separations of 8a{sub 0} and leads to very sharp peaks in theoretical electron energy spectra for single collision energies. After accounting for the experimental energy distribution and the resolution function of the spectrometer, a very satisfying agreement with experimental electron energy spectra is found, including subtle differences due to spin-orbit coupling. Theoretical input appears indispensable for an analysis of the measured data in terms of potential energy curves and autoionization width functions.

  10. Impact of a global quadratic potential on galactic rotation curves.

    PubMed

    Mannheim, Philip D; O'Brien, James G

    2011-03-25

    We present a conformal gravity fit to the 20 largest of a sample of 110 spiral galaxies. We identify the presence of a universal quadratic potential V(κ)(r)=-κc²r²/2 with κ=9.54×10⁻⁵⁴ cm⁻² induced by cosmic inhomogeneities. When V(κ)(r) is taken in conjunction with both a universal linear potential V(γ₀)(r)=γ₀c²r/2 with γ₀=3.06×10⁻³⁰ cm⁻¹ generated by the homogeneous cosmic background and the contribution generated by the local luminous matter in galaxies, the theory then accounts for the rotation curve systematics observed in the entire 110 galaxies, without the need for any dark matter whatsoever. Our study suggests that using dark matter may be nothing more than an attempt to describe global effects in purely local galactic terms. With V(κ)(r) being negative, galaxies can only support bound orbits up to distances of order γ₀/κ=100kpc, with global physics imposing a limit on the size of galaxies. PMID:21517292

  11. The determination of potential energy curve and dipole moment of the (5)0{sup +} electronic state of {sup 85}Rb{sup 133}Cs molecule by high resolution photoassociation spectroscopy

    SciTech Connect

    Yuan, Jinpeng; Zhao, Yanting Ji, Zhonghua; Li, Zhonghao; Xiao, Liantuan; Jia, Suotang; Kim, Jin-Tae

    2015-12-14

    We present the formation of ultracold {sup 85}Rb{sup 133}Cs molecules in the (5)0{sup +} electronic state by photoassociation and their detection via resonance-enhanced two-photon ionization. Up to v = 47 vibrational levels including the lowest v = 0 vibrational and lowest J = 0 levels are identified with rotationally resolved high resolution photoassociation spectra. Precise Dunham coefficients are determined for the (5)0{sup +} state with high accuracy, then the Rydberg-Klein-Rees potential energy curve is derived. The electric dipole moments with respect to the vibrational numbers of the (5)0{sup +} electronic state of {sup 85}Rb{sup 133}Cs molecule are also measured in the range between 1.9 and 4.8 D. These comprehensive studies on previously unobserved rovibrational levels of the (5)0{sup +} state are helpful to understand the molecular structure and discover suitable transition pathways for transferring ultracold atoms to deeply bound rovibrational levels of the electronic ground state.

  12. Path Integral Solution for the Coulomb Potential in a Curved Space of Constant Positive Curvature

    NASA Astrophysics Data System (ADS)

    Aggoun, L.; Bounouioua, N.; Benamira, F.; Guechi, L.

    2016-05-01

    A new path integral treatment of a hydrogen-like atom in a uniformly curved space with a constant positive curvature is presented. By converting the radial path integral into a path integral for the modified Pöschl-Teller potential with the help of the space-time transformation technique, the radial Green's function is expressed in closed form, from which the energy spectrum and the corresponding normalized wave functions of the bound states are extracted. In the limit of vanishing curvature, the Green's function, the energy spectra and the correctly normalized wave functions of bound and scattering states for a standard hydrogen-like atom are found.

  13. Global expression for representing cohesive-energy curves. II

    NASA Technical Reports Server (NTRS)

    Schlosser, Herbert; Ferrante, John

    1993-01-01

    Schlosser et al. (1991) showed that the R dependence of the cohesive energy of partially ionic solids may be characterized by a two-term energy relationship consisting of a Coulomb term arising from the charge transfer, delta-Z, and a scaled universal energy function, E*(a *), which accounts for the partially covalent character of the bond and for repulsion between the atomic cores for small R; a* is a scaled length. In the paper by Schlosser et al., the normalized cohesive-energy curves of NaCl-structure alkali-halide crystals were generated with this expression. In this paper we generate the cohesive-energy curves of several families of partially ionic solids with different crystal structures and differing degrees of ionicity. These include the CsCl-structure Cs halides, and the Tl and Ag halides, which have weaker ionic bonding than the alkali halides, and which have the CsCl and NaCl structures, respectively. The cohesive-energy-curve parameters are then used to generate theoretical isothermal compression curves for the Li, Na, K, Cs, and Ag halides. We find good agreement with the available experimental compression data.

  14. QCD string tension curve, the ferromagnetic magnetization, and the quark-antiquark confining potential at finite temperature

    SciTech Connect

    Bicudo, P.

    2010-08-01

    We study the string tension as a function of temperature, fitting the SU(3) lattice QCD finite temperature free energy potentials computed by the Bielefeld group. We compare the string tension points with order parameter curves of ferromagnets, superconductors, or string models, all related to confinement. We also compare the SU(3) string tension with the one of SU(2) lattice QCD. With the curve providing the best fit to the finite temperature string tensions, the spontaneous magnetization curve, we then show how to include finite temperature, in the state of the art confining and chiral invariant quark models.

  15. Action potentials of curved nerves in finite limbs.

    PubMed

    Xiao, S; McGill, K C; Hentz, V R

    1995-06-01

    Previous simulations of volume-conducted nerve-fiber action-potentials have modeled the limb as semi-infinite or circularly cylindrical, and the fibers as straight lines parallel to the limb surface. The geometry of actual nerves and limbs, however, can be considerably more complicated. This paper presents a general method for computing the potentials of fibers with arbitrary paths in arbitrary finite limbs. It involves computing the propagating point-source response (PPSR), which is the potential arising from a single point source (dipole or tripole) travelling along the fiber. The PPSR can be applied to fibers of different conduction velocities by simple dilation or compression. The method is illustrated for oblique and spiralling nerve fibers. Potentials from oblique fibers are shown to be different for orthodromic and antidromic propagation. Such results show that the straight-line models are not always adequate for nerves with anatomical amounts of curvature. PMID:7790016

  16. Effective Electromagnetic Interaction Potential in Flat and Curved Spacetimes

    SciTech Connect

    Caicedo, Jose Alexander; Urrutia, Luis F.

    2010-07-12

    We present a summary of the main steps in the construction of the effective relativistic interaction potential between two charged Dirac particles in the presence of a background weak gravitational field, by extending a procedure previously used for electrodynamics in Minkowski space. We consider the full two-body problem and apply the method to the hydrogen atom.

  17. Modelling high-energy pulsar light curves from first principles

    NASA Astrophysics Data System (ADS)

    Cerutti, Benoît; Philippov, Alexander A.; Spitkovsky, Anatoly

    2016-04-01

    Current models of gamma-ray light curves in pulsars suffer from large uncertainties on the precise location of particle acceleration and radiation. Here, we present an attempt to alleviate these difficulties by solving for the electromagnetic structure of the oblique magnetosphere, particle acceleration, and the emission of radiation self-consistently, using 3D spherical particle-in-cell simulations. We find that the low-energy radiation is synchro-curvature radiation from the polar-cap regions within the light cylinder. In contrast, the high-energy emission is synchrotron radiation that originates exclusively from the Y-point and the equatorial current sheet where relativistic magnetic reconnection accelerates particles. In most cases, synthetic high-energy light curves contain two peaks that form when the current sheet sweeps across the observer's line of sight. We find clear evidence of caustics in the emission pattern from the current sheet. High-obliquity solutions can present up to two additional secondary peaks from energetic particles in the wind region accelerated by the reconnection-induced flow near the current sheet. The high-energy radiative efficiency depends sensitively on the viewing angle, and decreases with increasing pulsar inclination. The high-energy emission is concentrated in the equatorial regions where most of the pulsar spin-down is released and dissipated. These results have important implications for the interpretation of gamma-ray pulsar data.

  18. Economic growth and energy regulation in the environmental Kuznets curve.

    PubMed

    Lorente, Daniel Balsalobre; Álvarez-Herranz, Agustín

    2016-08-01

    This study establishes the existence of a pattern of behavior, between economic growth and environmental degradation, consistent with the environmental Kuznets curve (EKC) hypothesis for 17 Organization for Economic Cooperation and Development (OECD) countries between 1990 and 2012. Based on this EKC pattern, it shows that energy regulation measures help reduce per capita greenhouse gas (GHG) emissions. To validate this hypothesis, we also add the explanatory variables: renewable energy promotion, energy innovation processes, and the suppression effect of income level on the contribution of renewable energy sources to total energy consumption. It aims to be a tool for decision-making regarding energy policy. This paper provides a two-stage econometric analysis of instrumental variables with the aim of correcting the existence of endogeneity in the variable GDP per capita, verifying that the instrumental variables used in this research are appropriate for our aim. To this end, it first makes a methodological contribution before incorporating additional variables associated with environmental air pollution into the EKC hypothesis and showing how they positively affect the explanation of the correction in the GHG emission levels. This study concludes that air pollution will not disappear on its own as economic growth increases. Therefore, it is necessary to promote energy regulation measures to reduce environmental pollution. PMID:27164892

  19. Quantum inequality restrictions on negative energy densities in curved spacetimes

    NASA Astrophysics Data System (ADS)

    Pfenning, Michael John

    1998-10-01

    In quantum field theory, there exist states in which the expectation value of the energy density for a quantized field is negative. These negative energy densities lead to several problems such as the failure of the classical energy conditions, the production of closed timelike curves and faster than light travel, violations of the second law of thermodynamics, and the possible production of naked singularities. Although quantum field theory introduces negative energies, it also provides constraints in the form of quantum inequalities (QI's). These uncertainty principle- type relations limit the magnitude and duration of any negative energy. We derive a general form of the QI on the energy density for both the quantized scalar and electromagnetic fields in static curved spacetimes. In the case of the scalar field, the QI can be written as the Euclidean wave operator acting on the Euclidean Green's function. Additionally, a small distance expansion on the Green's function is used to derive the QI in the short sampling time limit. It is found that the QI in this limit reduces to the flat space form with subdominant correction terms which depend on the spacetime geometry. Several example spacetimes are studied in which exact forms of the QI's can be found. These include the three- and four-dimensional static Robertson-Walker spacetimes, flat space with perfectly reflecting mirrors, Rindler and static de Sitter space, and the spacetime outside a black hole. In all of the above cases, we find that the quantum inequalities give a lower limit on how much negative energy may be observed relative to the vacuum energy density of the spacetime. For the particular case of the black hole, it is found that the quantum inequality on the energy density is measured relative to the Boulware vacuum. Finally, the application of the quantum inequalities to the Alcubierre warp drive spacetime leads to strict constraints on the thickness of the negative energy region needed to maintain

  20. Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H2 and LiH

    NASA Astrophysics Data System (ADS)

    Casida, Mark E.; Gutierrez, Fabien; Guan, Jingang; Gadea, Florent-Xavier; Salahub, Dennis; Daudey, Jean-Pierre

    2000-11-01

    Time-dependent density-functional theory (TDDFT) is an increasingly popular approach for calculating molecular excitation energies. However, the TDDFT lowest triplet excitation energy, ωT, of a closed-shell molecule often falls rapidly to zero and then becomes imaginary at large internuclear distances. We show that this unphysical behavior occurs because ωT2 must become negative wherever symmetry breaking lowers the energy of the ground state solution below that of the symmetry unbroken solution. We use the fact that the ΔSCF method gives a qualitatively correct first triplet excited state to derive a "charge-transfer correction" (CTC) for the time-dependent local density approximation (TDLDA) within the two-level model and the Tamm-Dancoff approximation (TDA). Although this correction would not be needed for the exact exchange-correlation functional, it is evidently important for a correct description of molecular excited state potential energy surfaces in the TDLDA. As a byproduct of our analysis, we show why TDLDA and LDA ΔSCF excitation energies are often very similar near the equilibrium geometries. The reasoning given here is fairly general and it is expected that similar corrections will be needed in the case of generalized gradient approximations and hybrid functionals.

  1. Alaska's renewable energy potential.

    SciTech Connect

    Not Available

    2009-02-01

    This paper delivers a brief survey of renewable energy technologies applicable to Alaska's climate, latitude, geography, and geology. We first identify Alaska's natural renewable energy resources and which renewable energy technologies would be most productive. e survey the current state of renewable energy technologies and research efforts within the U.S. and, where appropriate, internationally. We also present information on the current state of Alaska's renewable energy assets, incentives, and commercial enterprises. Finally, we escribe places where research efforts at Sandia National Laboratories could assist the state of Alaska with its renewable energy technology investment efforts.

  2. Curve crossing for low-energy elastic scattering of He/+/ by Ne.

    NASA Technical Reports Server (NTRS)

    Bobbio, S. M.; Doverspike, L. D.; Champion, R. L.

    1973-01-01

    The perturbation seen in the experimental differential elastic-scattering cross section for the 40-eV He/+/ + Ne system has been attributed to a single crossing of two intermolecular potential-energy curves. A new theoretical treatment of the curve-crossing problem, namely, that of Delos and Thorson, is employed to obtain the crossing probabilities and phases associated with the crossing. These are determined by utilizing ab initio potentials involved in the crossing and are further used in a partial-wave calculation of the cross section, which is compared with our experiment. The origin of the oscillatory structure observed in the differential cross section is discussed in semiclassical terms by defining the problem in terms of two pseudo-deflection-functions. A rainbow effect is shown to be related to a particular feature (a maximum rather than a minimum) of these deflection functions.

  3. Examining CCS deployment potential in China via application of an integrated CCS cost curve

    SciTech Connect

    Dahowski, Robert T.; Davidson, Casie L.; Li, Xiaochun; Wei, Ning

    2013-06-01

    Cost curves focusing on CO2 transport and storage have been previously published and used to help establish the large potential for CCS technologies to deploy in China. This paper examines the results from recent work to incorporate the costs of CO2 capture and compression within integrated cost curves that better reflect the complete costs and therefore possible value of CCS. Results show that significant potential exists for large-scale deployment of CCS at costs less than $70/tCO2. Mapping of the cost curve results confirms that the majority of existing CO2 point sources may be able to utilize CCS technologies, and that - except for many sources in southern China - onshore storage capacity appears accessible and sufficient for decades of large-scale deployment.

  4. Transfer matrix approach to the curve crossing problems of two exponential diabatic potentials

    NASA Astrophysics Data System (ADS)

    Diwaker; Chakraborty, Aniruddha

    2015-11-01

    In the present manuscript, we have presented a method of calculation of non-adiabatic transition probability using transfer matrix technique. As an example for the two-state curve crossing problem, we have considered two diabatic potentials (two exponential potentials in the present case) with opposite sign of slopes which crosses each other and there is a coupling between the two diabatic potentials. The coupling is chosen as a Gaussian coupling which is further expressed as a collection of Dirac Delta potentials and the transition probability from one diabatic potential to another is calculated.

  5. Characterizing Synergistic Water and Energy Efficiency at the Residential Scale Using a Cost Abatement Curve Approach

    NASA Astrophysics Data System (ADS)

    Stillwell, A. S.; Chini, C. M.; Schreiber, K. L.; Barker, Z. A.

    2015-12-01

    Energy and water are two increasingly correlated resources. Electricity generation at thermoelectric power plants requires cooling such that large water withdrawal and consumption rates are associated with electricity consumption. Drinking water and wastewater treatment require significant electricity inputs to clean, disinfect, and pump water. Due to this energy-water nexus, energy efficiency measures might be a cost-effective approach to reducing water use and water efficiency measures might support energy savings as well. This research characterizes the cost-effectiveness of different efficiency approaches in households by quantifying the direct and indirect water and energy savings that could be realized through efficiency measures, such as low-flow fixtures, energy and water efficient appliances, distributed generation, and solar water heating. Potential energy and water savings from these efficiency measures was analyzed in a product-lifetime adjusted economic model comparing efficiency measures to conventional counterparts. Results were displayed as cost abatement curves indicating the most economical measures to implement for a target reduction in water and/or energy consumption. These cost abatement curves are useful in supporting market innovation and investment in residential-scale efficiency.

  6. Exact solution to the curve crossing problems of two linear diabatic potentials by transfer matrix method

    NASA Astrophysics Data System (ADS)

    Diwaker; Chakraborty, Aniruddha

    2015-12-01

    In the present work we have reported a simple exact analytical solution to the curve crossing problem of two linear diabatic potentials by transfer matrix method. Our problem assumes the crossing of two linear diabatic potentials which are coupled to each other by an arbitrary coupling (in contrast to linear potentials in the vicinity of crossing points) and for numerical calculation purposes this arbitrary coupling is taken as Gaussian coupling which is further expressed as a collection of Dirac delta functions. Further we calculated the transition probability from one diabatic potential to another by the use of this method.

  7. Potential Distribution and Transmission Characteristics in a Curved Quadrupole Ion Guide

    NASA Astrophysics Data System (ADS)

    Zhou, Xiaoyu; Xiong, Caiqiao; Xu, Gaoping; Liu, Hao; Tang, Yin; Zhu, Zhiqiang; Chen, Rui; Qiao, Haoxue; Tseng, Yao-Hsin; Peng, Wen-Ping; Nie, Zongxiu; Chen, Yi

    2011-02-01

    The potential distribution in the curved quadrupole is exactly characterized by the Laplace equation, and an approximate solution to the Laplace equation is calculated. We represent the Laplace equation under the coordinates named minimal rotation frame (MRF) and derive an expression on the hexapole and octopole superposition. Our conclusion is in agreement with the results by the numerical (SIMION) method. Based on the Poincare-Lighthill-Kuo (PLK) method reported in our previous work, the nonlinear effects of ion motion are investigated in detail. The frequency shift of ion motion can be well eliminated by coupling the hexapole component with a positive octopole component, and the transmission efficiency of ions is found to decrease dramatically with the increase of the ionic kinetic energy in the z-direction. Furthermore, the transmission characteristics of ions are discussed with regards to the phase-space theory. The results show that the centrifugally introduced axis shift is mainly responsible for the ion losses. A modified direct current (dc) voltage supply pattern is hence proposed to compensate for this effect.

  8. The Wind Energy Potential of Kurdistan, Iran

    PubMed Central

    Arefi, Farzad; Moshtagh, Jamal; Moradi, Mohammad

    2014-01-01

    In the current work by using statistical methods and available software, the wind energy assessment of prone regions for installation of wind turbines in, Qorveh, has been investigated. Information was obtained from weather stations of Baneh, Bijar, Zarina, Saqez, Sanandaj, Qorveh, and Marivan. The monthly average and maximum of wind speed were investigated between the years 2000–2010 and the related curves were drawn. The Golobad curve (direction and percentage of dominant wind and calm wind as monthly rate) between the years 1997–2000 was analyzed and drawn with plot software. The ten-minute speed (at 10, 30, and 60 m height) and direction (at 37.5 and 10 m height) wind data were collected from weather stations of Iranian new energy organization. The wind speed distribution during one year was evaluated by using Weibull probability density function (two-parametrical), and the Weibull curve histograms were drawn by MATLAB software. According to the average wind speed of stations and technical specifications of the types of turbines, the suitable wind turbine for the station was selected. Finally, the Divandareh and Qorveh sites with favorable potential were considered for installation of wind turbines and construction of wind farms. PMID:27355042

  9. The Wind Energy Potential of Kurdistan, Iran.

    PubMed

    Arefi, Farzad; Moshtagh, Jamal; Moradi, Mohammad

    2014-01-01

    In the current work by using statistical methods and available software, the wind energy assessment of prone regions for installation of wind turbines in, Qorveh, has been investigated. Information was obtained from weather stations of Baneh, Bijar, Zarina, Saqez, Sanandaj, Qorveh, and Marivan. The monthly average and maximum of wind speed were investigated between the years 2000-2010 and the related curves were drawn. The Golobad curve (direction and percentage of dominant wind and calm wind as monthly rate) between the years 1997-2000 was analyzed and drawn with plot software. The ten-minute speed (at 10, 30, and 60 m height) and direction (at 37.5 and 10 m height) wind data were collected from weather stations of Iranian new energy organization. The wind speed distribution during one year was evaluated by using Weibull probability density function (two-parametrical), and the Weibull curve histograms were drawn by MATLAB software. According to the average wind speed of stations and technical specifications of the types of turbines, the suitable wind turbine for the station was selected. Finally, the Divandareh and Qorveh sites with favorable potential were considered for installation of wind turbines and construction of wind farms. PMID:27355042

  10. Radiative lifetimes of spin forbidden a1Δ → X 3Σ- and spin allowed A3Π → X 3Σ- transitions and complete basis set extrapolated ab initio potential energy curves for the ground and excited states of CH-

    NASA Astrophysics Data System (ADS)

    Srivastava, Saurabh; Sathyamurthy, N.

    2012-12-01

    The spin forbidden transition a1Δ → X3Σ- in CH- has been studied using the Breit-Pauli Hamiltonian for a large number of geometries. This transition acquires intensity through spin-orbit coupling with singlet and triplet Π states. The transition moment matrix including more than one singlet and triplet Π states was calculated at the multi-reference configuration interaction/aug-cc-pV6Z level of theory. The computed radiative lifetime of 5.63 s is in good agreement with the experimental (5.9 s) and other theoretical (6.14 s) results. Transition moment values of the spin allowed A3Π → X3Σ- transition have also been calculated at the same level of theory. Calculations show that the corresponding radiative lifetime is considerably low, 2.4 × 10-7 s. Complete basis set extrapolated potential energy curves for the ground state of CH and the ground state and six low lying excited states (a1Δ, b1Σ+, two 3Π, and two 1Π) of CH- are reported. These curves are then used to calculate the vibrational bound states for CH and CH-. The computed electron affinity of CH supports the electron affinity bounds reported by Okumura et al. [J. Chem. Phys. 85, 1971 (1986), 10.1063/1.451140].

  11. Quantum motion of a point particle in the presence of the Aharonov-Bohm potential in curved space

    NASA Astrophysics Data System (ADS)

    Silva, Edilberto O.; Ulhoa, Sérgio C.; Andrade, Fabiano M.; Filgueiras, Cleverson; Amorim, R. G. G.

    2015-11-01

    The nonrelativistic quantum dynamics of a spinless charged particle in the presence of the Aharonov-Bohm potential in curved space is considered. We chose the surface as being a cone defined by a line element in polar coordinates. The geometry of this line element establishes that the motion of the particle can occur on the surface of a cone or an anti-cone. As a consequence of the nontrivial topology of the cone and also because of two-dimensional confinement, the geometric potential should be taken into account. At first, we establish the conditions for the particle describing a circular path in such a context. Because of the presence of the geometric potential, which contains a singular term, we use the self-adjoint extension method in order to describe the dynamics in all space including the singularity. Expressions are obtained for the bound state energies and wave functions.

  12. A guidance manual for assessing scour potential using the South Carolina bridge-scour envelope curves

    USGS Publications Warehouse

    Benedict, Stephen T.; Caldwell, Andral W.; Feaster, Toby D.

    2014-01-01

    The U.S. Geological Survey, in cooperation with the South Carolina Department of Transportation, conducted a series of three field investigations of bridge scour in order to better understand regional trends of scour within South Carolina. The studies collected historic-scour data at approximately 200 riverine bridges including measurements of clear-water abutment, contraction, and pier scour, as well as live-bed contraction and pier scour. These investigations provided valuable insights for regional scour trends and yielded bridge-scour envelope curves for assessing scour potential associated with all components of scour at riverine bridges in South Carolina. The application and limitations of these envelop cureves were documents in three reports, Each repoort addresses different components of bridge scour and this, there is a need to develop an integrated procedure for applying the South Carolina bridge-scour envelope curves. To address this need, the U.S. Geological Survey and the South Carolina Department of Transportation initiated a cooperative effort to develop an integrated procedure and document the method in a guidance manual. In addition to developing the integrated procedure, field data from other investigations outside of South Carolina were used to verify the South Carolina bridge-source envelope curves.

  13. Transient structure in the high-energy X-ray light curve of NP 0532

    NASA Technical Reports Server (NTRS)

    Ryckman, S. G.; Ricker, G. R.; Scheepmaker, A.; Ballintine, J. E.; Doty, J. P.; Downey, P. M.; Lewin, W. H. G.

    1977-01-01

    The paper reports the observation of pulsed fractions in the primary and secondary peaks, as well as in the interpulse region, of the high-energy X-ray light curve of NP 0532. A statistical analysis of light-curve data is performed, and a similar analysis is carried out using simulated data. It is concluded that a previously reported third peak in the light curve was transient in nature.

  14. Probing calculated O 2 + potential curves with an XUV-IR pump-probe experiment

    NASA Astrophysics Data System (ADS)

    Coerlin, Philipp; Fischer, Andreas; Schoenwald, Michael; Sperl, Alexander; Mizuno, Tomoya; Pfeifer, Thomas; Moshammer, Robert; Thumm, Uwe

    2015-05-01

    We study dissociative photo-ionization of O2 in a kinematically complete XUV-IR pump-probe experiment, preparing a vibrational wave packet in the potential of the binding O2+(a4Πu)state by ionization with a single XUV photon. After a variable time-delay the wave packet is promoted to the repulsive O2+(f4Πg)state by a weak IR probe pulse. Comparing the results of a coupled-channel simulation with the experimental kinetic-energy-release and quantum-beat spectra, we are able to discriminate between the adiabatic O2+potential-energy curves (PECs) calculated by. The overall agreement between simulated and experimental results is good; however, not all features of the experimental spectra could be reproduced using these PECs. Using a Morse potential adjusted to the experimental data instead, most features of the experimental spectra are well reproduced by our simulation. This optimized Morse potential is remarkably similar to the theoretically predicted PECs, demonstrating the sensitivity of our experimental method to small changes in the shape of the binding potential. Supported by the DoE, NSF, and Alexander von Humboldt foundation.

  15. Teaching Potential Energy Functions and Stability with Slap Bracelets

    NASA Astrophysics Data System (ADS)

    Van Hook, Stephen J.

    2005-10-01

    The slap bracelet, an inexpensive child's toy, makes it easy to engage students in hands-on exploration of potential energy curves as well as of stable, unstable, and meta-stable states. Rather than just observing the teacher performing a demonstration, the students can manipulate the equipment themselves and make their own observations, which are then pooled to focus a class discussion on potential energy functions and stability.

  16. Renewable energy potential in Colombia

    NASA Astrophysics Data System (ADS)

    Correa Guzman, Jose Luis

    2008-12-01

    Renewable energy flows are very large in comparison with humankind's use of energy. In principle, all our energy needs, both now and into the future, can be met by energy from renewable sources. After many years trying to develop the alternative energy potential of Colombia, a major effort is principally being made since 2000 to explore and assess the renewable resources of the entire country. Until 2000, the availability of conventional energy sources in Colombia prevented renewable energy exploration from reaching a higher level. However, the extreme energy crisis of 1992 - 1993 alerted the authorities and the community to the necessity for exploring alternative energy sources. This energy study is a general approach to the current and future renewable energy scenario of Colombia. It was prepared in response to the increased interest around the world and in particular in Colombia to develop its non-fossil energy prospective. It, therefore, represents a working document giving an initial impression of the possible scale of the main renewables sources as a response to the concern about energy security and fossil fuel dependence problems. The assumptions made and calculations reported may therefore be subject to revision as more information becomes available. The aim of this dissertation is not only to improve the public understanding and discussion of renewable energy matters in Colombia but also to stimulate the development and application of renewable energy, wherever they have prospects of economic viability and environmental acceptability. To achieve such goal this paper reviews several renewable technologies, their availability, contribution and feasibility in Colombia.

  17. Finding reaction paths using the potential energy as reaction coordinate.

    PubMed

    Aguilar-Mogas, Antoni; Giménez, Xavier; Bofill, Josep Maria

    2008-03-14

    The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of a reaction path, is parametrized as a function of the potential energy rather than the arc-length. This change in the parametrization of the curve implies that the values of the energy of the potential energy surface points, where the IRC curve is located, play the role of reaction coordinate. We use Caratheodory's relation to derive in a rigorous manner the proposed parametrization of the IRC path. Since this Caratheodory's relation is the basis of the theory of calculus of variations, then this fact permits to reformulate the IRC model from this mathematical theory. In this mathematical theory, the character of the variational solution (either maximum or minimum) is given through the Weierstrass E-function. As proposed by Crehuet and Bofill [J. Chem. Phys. 122, 234105 (2005)], we use the minimization of the Weierstrass E-function, as a function of the potential energy, to locate an IRC path between two minima from an arbitrary curve on the potential energy surface, and then join these two minima. We also prove, from the analysis of the Weierstrass E-function, the mathematical bases for the algorithms proposed to locate the IRC path. The proposed algorithm is applied to a set of examples. Finally, the algorithm is used to locate a discontinuous, or broken, IRC path, namely, when the path connects two first order saddle points through a valley-ridged inflection point. PMID:18345872

  18. Finding reaction paths using the potential energy as reaction coordinate

    NASA Astrophysics Data System (ADS)

    Aguilar-Mogas, Antoni; Giménez, Xavier; Bofill, Josep Maria

    2008-03-01

    The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of a reaction path, is parametrized as a function of the potential energy rather than the arc-length. This change in the parametrization of the curve implies that the values of the energy of the potential energy surface points, where the IRC curve is located, play the role of reaction coordinate. We use Carathéodory's relation to derive in a rigorous manner the proposed parametrization of the IRC path. Since this Carathéodory's relation is the basis of the theory of calculus of variations, then this fact permits to reformulate the IRC model from this mathematical theory. In this mathematical theory, the character of the variational solution (either maximum or minimum) is given through the Weierstrass E-function. As proposed by Crehuet and Bofill [J. Chem. Phys. 122, 234105 (2005)], we use the minimization of the Weierstrass E-function, as a function of the potential energy, to locate an IRC path between two minima from an arbitrary curve on the potential energy surface, and then join these two minima. We also prove, from the analysis of the Weierstrass E-function, the mathematical bases for the algorithms proposed to locate the IRC path. The proposed algorithm is applied to a set of examples. Finally, the algorithm is used to locate a discontinuous, or broken, IRC path, namely, when the path connects two first order saddle points through a valley-ridged inflection point.

  19. Evaluating energy and non-energy impacts of energy conservation programs: A supply curve framework of analysis

    SciTech Connect

    Vine, E.; Harris, J.

    1989-06-01

    Historically, the evaluation of energy conservation programs has focused primarily on energy savings and costs. The recent, increased interest in global environmental problems (e.g., acid rain, ozone depletion, and the greenhouse effect), has made decision makers, as well as program evaluators, sensitive to the environmental impacts of all programs, including energy conservation programs. Economic impacts of programs remain important policy concerns. Many state and local jurisdictions are concerned with the net effects of energy policies on economic growth, jobs, and tax revenues, as well as the impacts of growth and development on local energy issues (e.g., construction of new power plants). Consequently, policy makers need a methodology to compare easily the energy and non-energy impacts of a specific program in a consistent way, for both retrospective analysis and for prospective planning. We present the general concepts of a proposed new approach to multi-attribute analysis, as an extension of the concept of ''supply curves of conserved energy.'' In their simplest form, energy conservation supply curves rank and display the savings from conservation measures in order of their cost-effectiveness. This simple concept is extended to reflect multiple decision criteria and some important linkages between energy and non-energy policy decisions (e.g., a ''supply curve of reduced carbon emissions, ''or a ''supply curve of net local job-creation''). The framework is flexible enough, so that policy makers can weigh and compare each of the impacts to reflect their concerns, and see the results in terms of program rankings. The advantages of this analysis framework are that it is simple to use, flexible, and replicable. 15 refs., 6 figs.

  20. The ratios of partition functions at different temperatures - Sensitivity to potential energy shape II

    NASA Astrophysics Data System (ADS)

    Buchowiecki, Marcin

    2016-05-01

    The ratios of partition functions at different temperatures are calculated and its dependence on potential energy shape is analyzed. The role of anharmonicity and non-rigidity of rotations is discussed in the context of the angular frequency and the shape of potential energy curve. A role of inflection point of potential energy curve for the quality of rigid rotor harmonic oscillator and rigid rotor Morse oscillator is elucidated.

  1. Transmission of wave energy in curved ducts. [acoustic propagation within rigid walls

    NASA Technical Reports Server (NTRS)

    Rostafinski, W.

    1974-01-01

    Investigation of the ability of circular bends to transmit acoustic energy flux. A formulation of wave-energy flow is developed for motion in curved ducts. A parametric study over a range of frequencies shows the ability of circular bends to transmit energy in the case of perfectly rigid walls.

  2. California Industrial Energy Efficiency Potential

    SciTech Connect

    Coito, Fred; Worrell, Ernst; Price, Lynn; Masanet, Eric; RafaelFriedmann; Rufo, Mike

    2005-06-01

    This paper presents an overview of the modeling approach andhighlights key findings of a California industrial energy efficiencypotential study. In addition to providing estimates of technical andeconomic potential, the study examines achievable program potential undervarious program-funding scenarios. The focus is on electricity andnatural gas savings for manufacturing in the service territories ofCalifornia's investor-owned utilities (IOUs). The assessment is conductedby industry type and by end use. Both crosscutting technologies andindustry-specific process measures are examined. Measure penetration intothe marketplace is modeled as a function of customer awareness, measurecost effectiveness, and perceived market barriers. Data for the studycomes from a variety of sources, including: utility billing records, theEnergy Information Association (EIA) Manufacturing Energy ConsumptionSurvey (MECS), state-sponsored avoided cost studies, energy efficiencyprogram filings, and technology savings and cost data developed throughLawrence Berkeley National Laboratory (LBNL). The study identifies 1,706GWh and 47 Mth (million therms) per year of achievable potential over thenext twelve years under recent levels of program expenditures, accountingfor 5.2 percent of industrial electricity consumption and 1.3 percent ofindustrial natural gas consumption. These estimates grow to 2,748 GWh and192 Mth per year if all cost-effective and achievable opportunities arepursued. Key industrial electricity end uses, in terms of energy savingspotential, include compressed air and pumping systems that combine toaccount for about half of the total achievable potential estimates. Fornatural gas, savings are concentrated in the boiler and process heatingend uses, accounting for over 99 percent to total achievablepotential.

  3. Formation of a two-component Bose condensate during the chemical-potential curve crossing

    SciTech Connect

    Kayali, M.A.; Sinitsyn, N.A.

    2003-04-01

    In this paper, we study the coherent dissociation of a molecular condensate into a multiple-mode atomic condensate during the chemical-potential curve crossing beyond the mean-field approximation. We show that the problem can be reduced to the dissociation of a molecular condensate into a two-mode atomic one. We employ the time-dependent Landau-Zener theory and derive analytical expression for the transition amplitudes. We calculate the number of produced atoms and show that they exist in squeezed state. We also study the formation of multiple-mode atomic condensate by inelastic scatterings of atoms in a single-mode atomic condensate. We show that the problem is also a Landau-Zener-like and exact solution can be found by imposing an additional symmetry.

  4. A Potential of Rail Vehicle Having Bolster with Side Bearers for Improving Curving Performance on Sharp Curves Employing Link-Type Forced Steering Mechanism

    NASA Astrophysics Data System (ADS)

    Tanifuji, Katsuya; Yaegashi, Naoki; Soma, Hitoshi

    The air spring of bolsterless bogie trucks, which have been widely employed in railway vehicles in recent years, undergoes a large distortion when the vehicles negotiate sharp curves in lines such as subway lines, and this can deteriorate the durability of air springs. Furthermore, bolsterless trucks tend to suffer from increased wheel lateral force around sharp curves with a radius of 100 m or less. In this paper we discuss the application of a link-type forced steering mechanism to bogie trucks with a bolster as a countermeasure against the above-mentioned situation. A numerical simulation is carried out using a MBS software, SIMPACK. As a result, under the condition of reduced longitudinal stiffness in the primary suspension, a bolster truck with the link-type steering mechanism exhibits the potential to suppress the wheel lateral force occurring around sharp curves. Also, the deterioration in running stability due to the application of the steering mechanism can be recovered by adding moderate lateral damping in the secondary suspension. In addition, the obtained wear index shows that the forced steering truck has decreased flange wear resulting from passing through sharp curves.

  5. The potential of renewable energy

    SciTech Connect

    Not Available

    1990-03-01

    On June 27 and 28, 1989, the US Department of Energy (DOE) national laboratories were convened to discuss plans for the development of a National Energy Strategy (NES) and, in particular, the analytic needs in support of NES that could be addressed by the laboratories. As a result of that meeting, interlaboratory teams were formed to produce analytic white papers on key topics, and a lead laboratory was designated for each core laboratory team. The broad-ranging renewables assignment is summarized by the following issue statement from the Office of Policy, Planning and Analysis: to what extent can renewable energy technologies contribute to diversifying sources of energy supply What are the major barriers to greater renewable energy use and what is the potential timing of widespread commercialization for various categories of applications This report presents the results of the intensive activity initiated by the June 1989 meeting to produce a white paper on renewable energy. Scores of scientists, analysts, and engineers in the five core laboratories gave generously of their time over the past eight months to produce this document. Their generous, constructive efforts are hereby gratefully acknowledged. 126 refs., 44 figs., 32 tabs.

  6. Solvent free energy curves for electron transfer reactions: A nonlinear solvent response model

    NASA Astrophysics Data System (ADS)

    Ichiye, Toshiko

    1996-05-01

    Marcus theory for electron transfer assumes a linear response of the solvent so that both the reactant and product free energy curves are parabolic functions of the solvent polarization, each with the same solvent force constant k characterizing the curvature. Simulation data by other workers indicate that the assumption of parabolic free energy curves is good for the Fe2+-Fe3+ self-exchange reaction but that the k of the reactant and product free energy curves are different for the reaction D0+A0→D1-+A1+. However, the fluctuations sampled in these simulations were not large enough to reach the activation barrier region, which was thus treated either by umbrella sampling or by parabolic extrapolation. Here, we present free energy curves calculated from a simple model of ionic solvation developed in an earlier paper by Hyun, Babu, and Ichiye, which we refer to here as the HBI model. The HBI model describes the nonlinearity of the solvent response due to the orientation of polar solvent molecules. Since it is a continuum model, it may be considered the first-order nonlinear correction to the linear response Born model. Moreover, in the limit of zero charge or infinite radius, the Born model and the Marcus relations are recovered. Here, the full free energy curves are calculated using analytic expressions from the HBI model. The HBI reactant and product curves have different k for D0+A0→D1-+A1+ as in the simulations, but examining the full curves shows they are nonparabolic due to the nonlinear response of the solvent. On the other hand, the HBI curves are close to parabolic for the Fe2+-Fe3+ reaction, also in agreement with simulations, while those for another self-exchange reaction D0-A1+ show greater deviations from parabolic behavior than the Fe2+-Fe3+ reaction. This indicates that transitions from neutral to charged species will have the largest deviations. Thus, the second moment of the polarization is shown to be a measure of the deviation from Marcus

  7. Energy transmission through a double-wall curved stiffened panel using Green's theorem

    NASA Astrophysics Data System (ADS)

    Ghosh, Subha; Bhattacharya, Partha

    2015-04-01

    It is a common practice in aerospace and automobile industries to use double wall panels as fuselage skins or in window panels to improve acoustic insulation. However, the scientific community is yet to develop a reliable prediction method for a suitable vibro-acoustic model for sound transmission through a curved double-wall panel. In this quest, the present work tries to delve into the modeling of energy transmission through a double-wall curved panel. Subsequently the radiation of sound power into the free field from the curved panel in the low to mid frequency range is also studied. In the developed model to simulate a stiffened aircraft fuselage configuration, the outer wall is provided with longitudinal stiffeners. A modal expansion theory based on Green's theorem is implemented to model the energy transmission through an acoustically coupled double-wall curved panel. An elemental radiator approach is implemented to calculate the radiated energy from the curved surface in to the free field. The developed model is first validated with various numerical models available. It has been observed in the present study that the radius of curvature of the surface has a prominent effect on the behavior of radiated sound power into the free field. Effect of the thickness of the air gap between the two curved surfaces on the sound power radiation has also been noted.

  8. Theoretical prediction of the potential curves for the lowest-lying states of the C2 + molecular ion

    NASA Astrophysics Data System (ADS)

    Petrongolo, Carlo; Bruna, Pablo J.; Peyerimhoff, Sigrid D.; Buenker, Robert J.

    1981-04-01

    Ab initio MRD-CI potential curves have been calculated for C2+ in its first 16 electronic states and vertical transition energies Tv have been computed for a number of higher-lying species, all of which correlate with the first dissociation limit C(3Pg)+C+(2Pu). The ground state of this molecular ion is found to be X 4Σg- while the first excited state is 1 2Πu, with a calculated Te value of 0.84 eV. On the basis of this work the C2 I.P. value known experimentally is ascribed to the a 3Πu→1 2Πu process while the transition involving both ground states appears to be difficult to detect experimentlly. Thus, the measured De value for C+2 should involve fragmentation of the 1 2Πu states as well. A comparison with previous calculations which attempt to estimate the correlation energies of the various C+2 states in a semiempirical manner shows very large discrepancies, both in the transition energies themselves and in the ordering of these states. Finally the assignment for the Meinel experimental band system at 4.98 eV as a 2Σ-g←2Πu transition in C+2 is not supported by the present theoretical study.

  9. Application of Direct Current Potential Drop for the J-integral vs. Crack Growth Resistance Curve Characterization

    SciTech Connect

    Chen, Xiang; Nanstad, Randy K; Sokolov, Mikhail A

    2014-01-01

    The direct current potential drop (DCPD) technique has been applied to derive the J-integral vs. crack growth resistance curve (J-R curve) for fracture toughness characterization of structural materials. The test matrix covered three materials including type 316LN stainless steels, Ni-based alloy 617, and one ferritic-martensitic steel, three specimen configurations including standard compact, single edge bending, and disk-shaped compact specimens, and temperatures ranging from 20 C to 650 C. When compared with baseline J-R curves derived from the ASTM normalization method, the original J-R curves from the DCPD technique yielded much smaller Jq values due to the influence of crack blunting, plastic deformation, etc. on potential drop. To counter these effects, a new procedure for adjusting DCPD J-R curves was proposed. After applying the new adjustment procedure, the average difference in Jq between the DCPD technique and the normalization method was only 5.2% and the difference in tearing modulus was 7.4%. The promising result demonstrates the applicability of the DCPD technique for the J-R curve characterization especially in extreme environments, such as elevated temperatures, where the conventional elastic unloading compliance method faces considerable challenges.

  10. Auditory steady-state evoked potentials vs. compound action potentials for the measurement of suppression tuning curves in the sedated dog puppy.

    PubMed

    Markessis, Emily; Poncelet, Luc; Colin, Cécile; Hoonhorst, Ingrid; Collet, Grégory; Deltenre, Paul; Moore, Brian C J

    2010-06-01

    Auditory steady-state evoked potential (ASSEP) tuning curves were compared to compound action potential (CAP) tuning curves, both measured at 2 Hz, using sedated beagle puppies. The effect of two types of masker (narrowband noise and sinusoidal) on the tuning curve parameters was assessed. Whatever the masker type, CAP tuning curve parameters were qualitatively and quantitatively similar to the ASSEP ones, with a similar inter-subject variability, but with a greater incidence of upward tip displacement. Whatever the procedure, sinusoidal maskers produced sharper tuning curves than narrow-band maskers. Although these differences are not likely to have significant implications for clinical work, from a fundamental point of view, their origin requires further investigations. The same amount of time was needed to record a CAP and an ASSEP 13-point tuning curve. The data further validate the ASSEP technique, which has the advantages of having a smaller tendency to produce upward tip shifts than the CAP technique. Moreover, being non invasive, ASSEP tuning curves can be easily repeated over time in the same subject for clinical and research purposes. PMID:20482293

  11. Alternative curved-boundary treatment for the lattice Boltzmann method and its application in simulation of flow and potential fields.

    PubMed

    Mohammadipoor, O R; Niazmand, H; Mirbozorgi, S A

    2014-01-01

    Since the lattice Boltzmann method originally carries out the simulations on the regular Cartesian lattices, curved boundaries are often approximated as a series of stair steps. The most commonly employed technique for resolving curved-boundary problems is extrapolating or interpolating macroscopic properties of boundary nodes. Previous investigations have indicated that using more than one equation for extrapolation or interpolation in boundary conditions potentially causes abrupt changes in particle distributions. Therefore, a curved-boundary treatment is introduced to improve computational accuracy of the conventional stair-shaped approximation used in lattice Boltzmann simulations by using a unified equation for extrapolation of macroscopic variables. This boundary condition is not limited to fluid flow and can be extended to potential fields. The proposed treatment is tested against several well-established problems and the solutions order of accuracy is evaluated. Numerical results show that the present treatment is of second-order accuracy and has reliable stability characteristics. PMID:24580362

  12. A Practical Anodic and Cathodic Curve Intersection Model to Understand Multiple Corrosion Potentials of Fe-Based Glassy Alloys in OH- Contained Solutions

    PubMed Central

    Li, Y. J.; Wang, Y. G.; An, B.; Xu, H.; Liu, Y.; Zhang, L. C.; Ma, H. Y.; Wang, W. M.

    2016-01-01

    A practical anodic and cathodic curve intersection model, which consisted of an apparent anodic curve and an imaginary cathodic line, was proposed to explain multiple corrosion potentials occurred in potentiodynamic polarization curves of Fe-based glassy alloys in alkaline solution. The apparent anodic curve was selected from the measured anodic curves. The imaginary cathodic line was obtained by linearly fitting the differences of anodic curves and can be moved evenly or rotated to predict the number and value of corrosion potentials. PMID:26771194

  13. A Practical Anodic and Cathodic Curve Intersection Model to Understand Multiple Corrosion Potentials of Fe-Based Glassy Alloys in OH- Contained Solutions.

    PubMed

    Li, Y J; Wang, Y G; An, B; Xu, H; Liu, Y; Zhang, L C; Ma, H Y; Wang, W M

    2016-01-01

    A practical anodic and cathodic curve intersection model, which consisted of an apparent anodic curve and an imaginary cathodic line, was proposed to explain multiple corrosion potentials occurred in potentiodynamic polarization curves of Fe-based glassy alloys in alkaline solution. The apparent anodic curve was selected from the measured anodic curves. The imaginary cathodic line was obtained by linearly fitting the differences of anodic curves and can be moved evenly or rotated to predict the number and value of corrosion potentials. PMID:26771194

  14. Two-dimensional array of particles originating from dipole-dipole interaction as evidenced by potential curve measurements at vertical oil/water interfaces.

    PubMed

    Sakka, Tetsuo; Kozawa, Daichi; Tsuchiya, Kiyoto; Sugiman, Nao; Øye, Gisle; Fukami, Kazuhiro; Nishi, Naoya; Ogata, Yukio H

    2014-08-28

    We propose a new method to evaluate the interaction potential energy between the particles adsorbed at an oil/water interface as a function of interparticle distance. The method is based on the measurement of the interparticle distance at a vertical oil/water interface, at which the gravitational force is naturally applied to compress the particle monolayer in the in-plane direction. We verified the method by examining whether we obtained the same potential curve upon varying the gravitational acceleration by tilting the interface. The present method is applicable in the force range from ∼0.1 to ∼100 pN, determined by the effective weight of the particles at the interface. The method gives a rather simple procedure to estimate a long range interaction among the particles adsorbed at oil/water interfaces. We applied this method to polystyrene particles at the decane/aqueous surfactant solution interface, and obtained the interparticle potential curves. All the potential curves obtained by the present method indicated that the interparticle repulsion is due to the electrical dipole-dipole interaction based on the negative charge of the particles. The mechanism of the dipole-dipole interaction is further discussed on the basis of the effects of surfactants. PMID:25005863

  15. Vibration Energy Harvester with Bi-stable Curved Beam Spring Offset by Gravitational Acceleration

    NASA Astrophysics Data System (ADS)

    Yamamoto, Koki; Fujita, Takayuki; Badel, Adrien; Formosa, Fabien; Kanda, Kensuke; Maenaka, Kazusuke

    2015-12-01

    We developed MEMS bi-stable spring for vibration energy harvester (VEH), which consists of intrinsically curved shape spring and gravitational acceleration. By applying the gravitational acceleration, the curved beam is offset to the gravity direction. It will make more symmetrical bi-stable motion and the symmetry is improved from 3.3 to 65.4%. We proposed that the combination between curved beam and gravity acceleration for decreasing snap- through acceleration. From the analytical result, we investigate the combination can effective to use for decreasing of snap-through force. We also fabricated the prototype device by using MEMS fabrication process. The frequency response for horizontal direction and the acceleration response for vertical direction are measured. The acceleration response shows that the gravitational acceleration improves the symmetry of snap-through force.

  16. MCSCF-CI calculations of the ground state potential curves of LiH, Li2, and F2

    NASA Astrophysics Data System (ADS)

    Jönsson, Bo; Roos, Björn O.; Taylor, Peter R.; Siegbahn, Per E. M.

    1981-04-01

    The potential curves for LiH(X 1Σ+), Li2(X 1Σ+g), and F2(X 1Σ+g) have been calculated using a wave function comprising all single and double replacements from an MCSCF reference state. It is shown that in order to obtain satisfactory results, the reference function should describe properly not only the dissociation of the molecule, but also the united atom limit. This implies that for Li2, 1πu, and for F2,2πu orbitals should be included in the reference state. Calculated dissociation energies are 2.48 (2.52) eV for LiH, and 1.00 (1.05) eV for Li2 (experimental values within parentheses). For F2 only 1.31 (1.66) eV is obtained with 2πu excluded from the reference orbital space. A calculation including this orbital yields 1.40 eV even at the MCSCF level.

  17. Variation of sensitometric curves of radiographic films in high energy photon beams.

    PubMed

    Danciu, C; Proimos, B S; Rosenwald, J C; Mijnheer, B J

    2001-06-01

    Film dosimetry is an important tool for the verification of irradiation techniques. The shape of the sensitometric curve depends on the type of film as well as on the irradiation and processing conditions. Existing data concerning the influence of irradiation geometry on the sensitometric curve are conflicting. In particular the variation of optical density, OD, with field size and depth in a phantom shows large differences in magnitude between various authors. This variation, as well as the effect of beam energy and film plane orientation on OD, was therefore investigated for two types of film, Kodak X-Omat V and Agfa Structurix D2. Films were positioned in a solid phantom, either perpendicular or (almost) parallel to the beam axis, and irradiated to different dose levels using various photon beams (Co-60, 6 MV, 15 MV, 18 MV, 45 MV). It was found that the sensitometric curves of the Kodak film derived at different depths are almost identical for the four x-ray beams. For the Kodak film the differences in OD with depth are less than 2%, except for the Co-60 beam, where the difference is about 4% at 10 cm depth for a 15 cm x 15 cm field. The slope of the sensitometric curve of the Agfa film is somewhat more dependent on photon beam energy, depth and field size. The sensitometric curves of both types of film are almost independent of the film plane orientation, except for shallow depths. For Co-60 and for the same dose, the Kodak and Agfa films gave at dose maximum an OD lower by 4% and 6%, respectively, for the parallel compared to the perpendicular geometry. Good dosimetric results can be obtained if films from the same batch are irradiated with small to moderate field sizes (up to about 15 cm x 15 cm), at moderate depths (up to about 15 cm), using a single calibration curve, e.g., for a 10 cm x 10 cm field. PMID:11439493

  18. Exploring the Potential Diversity of Early Type Ia Supernova Light Curves

    NASA Astrophysics Data System (ADS)

    Piro, Anthony L.; Morozova, Viktoriya S.

    2016-07-01

    During the first several days after explosion, Type Ia supernova light curves probe the outer layers of the exploding star, and therefore provide important clues for identifying their progenitors. We investigate how both the shallow 56Ni distribution and the presence of circumstellar material shape these early light curves. This is performed using a series of numerical experiments with parameterized properties for systematic exploration. Although not all of the considered models may be realized in nature (and indeed there are arguments why some of them should not occur), the spirit of this work is to provide a broader exploration of the diversity of possibilities. We find that shallower 56Ni leads to steeper, bluer light curves. Differences in the shape of the rise can introduce errors in estimating the explosion time, and thus impact efforts to infer upper limits on the progenitor or companion radius from a lack of observed shock cooling emission. Circumstellar material can lead to significant luminosity during the first few days, but its presence can be difficult to identify depending on the degree of nickel mixing. In some cases, the hot emission of circumstellar material may even lead to a signature similar to an interaction with a companion, and thus in the future additional diagnostics should be gathered for properly assessing early light curves.

  19. A Laboratory Simulation of Urban Runoff and the Potential for Hydrograph Prediction with Curve Numbers

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Urban drainages are mosaics of pervious and impervious surfaces, and prediction of runoff hydrology with a lumped modeling approach using the NRCS curve number may be appropriate. However, the prognostic capability of such a lumped approach is complicated by routing and connectivity amongst infiltra...

  20. Geothermal Energy: Tapping the Potential

    ERIC Educational Resources Information Center

    Johnson, Bill

    2008-01-01

    Ground source geothermal energy enables one to tap into the earth's stored renewable energy for heating and cooling facilities. Proper application of ground-source geothermal technology can have a dramatic impact on the efficiency and financial performance of building energy utilization (30%+). At the same time, using this alternative energy…

  1. Potential energy of a dinuclear system

    SciTech Connect

    Adamyan, G.G.; Antonenko, N.V.; Jolos, R.V.; Ivanova, S.P.; Mel`nikova, O.I.

    1994-11-01

    An effective method for calculating the potential energy of a dinuclear system is proposed. Analytic expressions for calculating the nuclear part of the nucleus-nucleus potential in the double-folding form are obtained. A relationship between this potential and the proximity potential is found. Effects of deformation and mutual orientation of nuclei on the interaction potential are studied. It follows from a comparison of calculated potential energies with nuclear binding energies that excited states of some nuclei can be treated as dinuclear or trinuclear systems. 27 refs., 7 figs.

  2. Potential of renewable and alternative energy sources

    NASA Astrophysics Data System (ADS)

    Konovalov, V.; Pogharnitskaya, O.; Rostovshchikova, A.; Matveenko, I.

    2015-11-01

    The article deals with application potential of clean alternative renewable energy sources. By means of system analysis the forecast for consumption of electrical energy in Tomsk Oblast as well as main energy sources of existing energy system have been studied up to 2018. Engineering potential of renewable and alternative energy sources is evaluated. Besides, ranking in the order of their efficiency descending is performed. It is concluded that Tomsk Oblast has high potential of alternative and renewable energy sources, among which the most promising development perspective is implementation of gasification stations to save fuel consumed by diesel power stations as well as building wind-power plants.

  3. Divergence identities in curved space-time a resolution of the stress-energy problem

    NASA Astrophysics Data System (ADS)

    Yilmaz, Hüseyin

    1989-03-01

    It is noted that the joint use of two basic differential identities in curved space-time, namely, 1) the Einstein-Hilbert identity (1915), and 2) the identity of P. Freud (1939), permits a viable alternative to general relativity and a resolution of the "field stress-energy" problem of the gravitational theory. (A tribute to Eugene P. Wigner's 1957 presidential address to the APS)

  4. Potentials of the first excited ( A) state of LiNa, Na 2, and K 2 by the generalized reduced potential curve method

    NASA Astrophysics Data System (ADS)

    Jenč, F.; Brandt, B. A.

    1992-03-01

    Rydberg-Klein-Rees potentials for the first excited ( A) state of LiNa, Na 2, and K 2 are extended by the generalized reduced potential curve method from 50 to 60% of the depth of the potential well up to the dissociation limit. The method is tested on the potentials of the ground state. The error limit in the extensions in the attractive limb should be essentially smaller than 3 cm -1 for LiNa, smaller than 10 and 15 cm -1 for Na 2 and K 2, respectively, and smaller than 0.001 Å in the repulsive limb for all three molecules.

  5. Polarization curve measurements combined with potential probe sensing for determining current density distribution in vanadium redox-flow batteries

    NASA Astrophysics Data System (ADS)

    Becker, Maik; Bredemeyer, Niels; Tenhumberg, Nils; Turek, Thomas

    2016-03-01

    Potential probes are applied to vanadium redox-flow batteries for determination of effective felt resistance and current density distribution. During the measurement of polarization curves in 100 cm2 cells with different carbon felt compression rates, alternating potential steps at cell voltages between 0.6 V and 2.0 V are applied. Polarization curves are recorded at different flow rates and states of charge of the battery. Increasing compression rates lead to lower effective felt resistances and a more uniform resistance distribution. Low flow rates at high or low state of charge result in non-linear current density distribution with high gradients, while high flow rates give rise to a nearly linear behavior.

  6. Comparison of proton energy loss in thick absorbers in terms of a reduced calibration curve

    NASA Astrophysics Data System (ADS)

    Yevseyeva, O.; de Assis, J. T.; Evseev, I. G.; Schelin, H. R.; Ahmann, F.; Paschuk, S. A.; Milhoretto, E.; Setti, J. A. P.; Diaz, K. S.; Hormaza, J. M.; Lopes, R. T.

    2011-10-01

    Monte Carlo simulations are essential for the support of particle experiments and developments of novel particle registration systems ranging from detectors developed for high-energy physics experiments at CERN to those for medical tomography. For proton beams, popular Monte Carlo codes like TRIM/SRIM, MCNPX and GEANT4 generate very similar final energy spectra for relatively thin absorbers, with differences unlikely to be detected in experiments. For thick absorbers, however, the disagreement is much larger, even for a moderate energy resolution. The reason for this is unclear because the actual overall accuracy of the proton stopping power in the Bethe-Bloch domain is known to be about 1%. One approach to investigate these differences is to compare, for example, the data from the NIST PSTAR and the SRIM reference data tables with the output of the Monte Carlo codes. When the various codes are validated against these tables, the differences in the simulated spectra mainly reflect the differences in the reference tables. Of more practical interest is the validation of the codes against experimental data for thick absorbers. However, only few experimental data sets are available here, and the existing data have been acquired at different initial proton energies and for different absorber materials. In order to compare the results of Monte Carlo simulations with existing experimental data, we applied the so-called reduced calibration method. This reduced calibration curve represents the range-energy dependence normalizing the range scale to the full projected range (for a given initial proton energy in a given material), and the proton energy scale to the given initial proton energy. The advantage of this approach is that the reduced calibration curve is nearly energy and material independent, and, thus, experimental, simulated and published reference data obtained at different energies and for different materials can be compared in one graph.

  7. Exam Question Exchange: Potential Energy Surfaces.

    ERIC Educational Resources Information Center

    Alexander, John J., Ed.

    1988-01-01

    Presents three examination questions, graded in difficulty, that explore the topic of potential energy surfaces using a diagrammatic approach. Provides and discusses acceptable solutions including diagrams. (CW)

  8. Ab initio studies of low-lying 3Sigma(-), 3Pi, and 5Sigma(-) states of NH. I - Potential curves and dipole moment functions

    NASA Technical Reports Server (NTRS)

    Goldfield, Evelyn M.; Kirby, Kate P.

    1987-01-01

    Configuration interaction wave functions, potential energy curves, and dipole moment functions have been calculated for the four lowest 3Sigma(-) and the three lowest 3Pi states and 5Sigma(-) states of NH. The electronic wave functions were constructed to give a balanced description of valence-Rydberg interactions. Two repulsive states have been identified as important photodissociation pathways. Spectroscopic constants are presented for the bound states, and results are compared to other theoretical and experimental work. The possible predissociation of the A 3Pi state by the 1 5Sigma(-) state is discussed.

  9. Energy technologies evaluated against climate targets using a cost and carbon trade-off curve.

    PubMed

    Trancik, Jessika E; Cross-Call, Daniel

    2013-06-18

    Over the next few decades, severe cuts in emissions from energy will be required to meet global climate-change mitigation goals. These emission reductions imply a major shift toward low-carbon energy technologies, and the economic cost and technical feasibility of mitigation are therefore highly dependent upon the future performance of energy technologies. However, existing models do not readily translate into quantitative targets against which we can judge the dynamic performance of technologies. Here, we present a simple, new model for evaluating energy-supply technologies and their improvement trajectories against climate-change mitigation goals. We define a target for technology performance in terms of the carbon intensity of energy, consistent with emission reduction goals, and show how the target depends upon energy demand levels. Because the cost of energy determines the level of adoption, we then compare supply technologies to one another and to this target based on their position on a cost and carbon trade-off curve and how the position changes over time. Applying the model to U.S. electricity, we show that the target for carbon intensity will approach zero by midcentury for commonly cited emission reduction goals, even under a high demand-side efficiency scenario. For Chinese electricity, the carbon intensity target is relaxed and less certain because of lesser emission reductions and greater variability in energy demand projections. Examining a century-long database on changes in the cost-carbon space, we find that the magnitude of changes in cost and carbon intensity that are required to meet future performance targets is not unprecedented, providing some evidence that these targets are within engineering reach. The cost and carbon trade-off curve can be used to evaluate the dynamic performance of existing and new technologies against climate-change mitigation goals. PMID:23560987

  10. Contrastive studies of potential energy functions of some diatomic molecules

    NASA Astrophysics Data System (ADS)

    Abdallah, Hassan H.; Abdullah, Hewa Y.

    2016-03-01

    It was proposed that iron hydride, FeH, would be formed only on grains at the clouds through the reaction of the adsorbed H atoms or H2 molecules with the adsorbed Fe atoms on the grains. The importance of FeH in Astrophysics presents an additional motivation to study its energetic, spectroscopic constants and Potential Energy Curves. The structural optimization for ground state of FeH was calculated by different theoretical methods, namely, Hartree-Fock (HF), the density functional theory (DFT), B3LYP, MP2 method and QCISD(T) methods and compared with available data from the literature. The single ionized forms, cation and anion, were also obtained at the same level of calculations. Charges, dipole moment, geometrical parameters, molecular orbital energies and spectroscopic parameters were calculated and reported. In addition, the molecular ionization potential, electron affinity and dissociation energy were investigated.

  11. Energy of Cohesion, Compressibility, and the Potential Energy Functions of the Graphite System

    NASA Technical Reports Server (NTRS)

    Girifalco, L. A.; Lad, R. A.

    1956-01-01

    The lattice summations of the potential energy of importance in the graphite system have been computed by direct summation assuming a Lennard-Jones 6-12 potential between carbon atoms. From these summations, potential energy curves were constructed for interactions between a carbon atom and a graphite monolayer, between a carbon atom and a graphite surface, between a graphite monolayer and a semi-infinite graphite crystal and between two graphite semi-infinite crystals. Using these curves, the equilibrium distance between two isolated physically interacting carbon atoms was found to be 2.70 a, where a is the carbon-carbon distance in a graphite sheet. The distance between a surface plane and the rest of the crystal was found to be 1.7% greater than the interlayer spacing. Theoretical values of the energy of cohesion and the compressibility were calculated from the potential curve for the interaction between two semi-infinite crystals. They were (delta)E(sub c) = -330 ergs/sq cm and beta =3.18x10(exp -12)sq cm/dyne, respectively. These compared favorably with the experimental values of (delta)E(sub c) = -260 ergs/sq cm and beta = 2.97 X 10(exp -2) sq cm/dyne.

  12. Energy potential of modern landfills

    SciTech Connect

    Bogner, J.E.

    1990-01-01

    Methane produced by refuse decomposition in a sanitary landfill can be recovered for commercial use. Landfill methane is currently under-utilized, with commercial recovery at only a small percentage of US landfills. New federal regulations mandating control of landfill gas migration and atmospheric emissions are providing impetus to methane recovery schemes as a means of recovering costs for increased environmental control. The benefits of landfill methane recovery include utilization of an inexpensive renewable energy resource, removal of explosive gas mixtures from the subsurface, and mitigation of observed historic increases in atmospheric methane. Increased commercial interest in landfill methane recovery is dependent on the final form of Clean Air Act amendments pertaining to gaseous emissions from landfills; market shifts in natural gas prices; financial incentives for development of renewable energy resources; and support for applied research and development to develop techniques for increased control of the gas generation process in situ. This paper will discuss the controls on methane generation in landfills. In addition, it will address how landfill regulations affect landfill design and site management practices which, in turn, influence decomposition rates. Finally, future trends in landfilling, and their relationship to gas production, will be examined. 19 refs., 2 figs., 3 tabs.

  13. Geothermal Energy Potential in Western United States

    ERIC Educational Resources Information Center

    Pryde, Philip R.

    1977-01-01

    Reviews types of geothermal energy sources in the western states, including hot brine systems and dry steam systems. Conversion to electrical energy is a major potential use of geothermal energy, although it creates environmental disruptions such as noise, corrosion, and scaling of equipment. (AV)

  14. Correspondence between energy levels and evolution curves of fixed points in nonlinear Landau-Zener model

    NASA Astrophysics Data System (ADS)

    Liu, Xuan-Zuo; Tian, Dong-Ping; Chong, Bo

    2016-06-01

    Liu et al. [Phys. Rev. Lett. 90(17), 170404 (2003)] proved that the characters of transition probabilities in the adiabatic limit should be entirely determined by the topology of energy levels and the stability of fixed points in the classical Hamiltonian system, according to the adiabatic theorem. In the special case of nonlinear Landau-Zener model, we simplify their results to be that the properties of transition probabilities in the adiabatic limit should just be determined by the attributes of fixed points. It is because the topology of energy levels is governed by the behavior and symmetries of fixed points, and intuitively this fact is represented as a correspondence between energy levels and evolution curves of the fixed points which can be quantitatively described as the same complexity numbers.

  15. Reconstructing Folding Energy Landscape Profiles from Nonequilibrium Pulling Curves with an Inverse Weierstrass Integral Transform

    NASA Astrophysics Data System (ADS)

    Engel, Megan C.; Ritchie, Dustin B.; Foster, Daniel A. N.; Beach, Kevin S. D.; Woodside, Michael T.

    2014-12-01

    The energy landscapes that drive structure formation in biopolymers are difficult to measure. Here we validate experimentally a novel method to reconstruct landscape profiles from single-molecule pulling curves using an inverse Weierstrass transform (IWT) of the Jarzysnki free-energy integral. The method was applied to unfolding measurements of a DNA hairpin, replicating the results found by the more-established weighted histogram (WHAM) and inverse Boltzmann methods. Applying both WHAM and IWT methods to reconstruct the folding landscape for a RNA pseudoknot having a stiff energy barrier, we found that landscape features with sharper curvature than the force probe stiffness could not be recovered with the IWT method. The IWT method is thus best for analyzing data from stiff force probes such as atomic force microscopes.

  16. Electrochemistry of cations in diopsidic melt - Determining diffusion rates and redox potentials from voltammetric curves

    NASA Technical Reports Server (NTRS)

    Colson, Russell O.; Haskin, Larry A.; Crane, Daniel

    1990-01-01

    Results are presented on determinations of reduction potentials and their temperature dependence of selected ions in diopsidic melt, by using linear sweep voltammetry. Diffusion coefficients were measured for cations of Eu, Mn, Cr, and In. Enthalpies and entropies of reduction were determined for the cations V(V), Cr(3+), Mn(2+), Mn(3+), Fe(2+), Cu(2+), Mo(VI), Sn(IV), and Eu(3+). Reduction potentials were used to study the structural state of cations in the melt.

  17. Unlocking the potential of survival data for model organisms through a new database and online analysis platform: SurvCurv

    PubMed Central

    Ziehm, Matthias; Thornton, Janet M

    2013-01-01

    Lifespan measurements, also called survival records, are a key phenotype in research on aging. If external hazards are excluded, aging alone determines the mortality in a population of model organisms. Understanding the biology of aging is highly desirable because of the benefits for the wide range of aging-related diseases. However, it is also extremely challenging because of the underlying complexity. Here, we describe SurvCurv, a new database and online resource focused on model organisms collating survival data for storage and analysis. All data in SurvCurv are manually curated and annotated. The database, available at http://www.ebi.ac.uk/thornton-srv/databases/SurvCurv/, offers various functions including plotting, Cox proportional hazards analysis, mathematical mortality models and statistical tests. It facilitates reanalysis and allows users to analyse their own data and compare it with the largest repository of model-organism data from published experiments, thus unlocking the potential of survival data and demographics in model organisms. PMID:23826631

  18. Wave Energy Potential in the Latvian EEZ

    NASA Astrophysics Data System (ADS)

    Beriņš, J.; Beriņš, J.; Kalnačs, J.; Kalnačs, A.

    2016-06-01

    The present article deals with one of the alternative forms of energy - sea wave energy potential in the Latvian Exclusice Economic Zone (EEZ). Results have been achieved using a new method - VEVPP. Calculations have been performed using the data on wave parameters over the past five years (2010-2014). We have also considered wave energy potential in the Gulf of Riga. The conclusions have been drawn on the recommended methodology for the sea wave potential and power calculations for wave-power plant pre-design stage.

  19. Environmental costs and renewable energy: re-visiting the Environmental Kuznets Curve.

    PubMed

    López-Menéndez, Ana Jesús; Pérez, Rigoberto; Moreno, Blanca

    2014-12-01

    The environmental costs of economic development have received increasing attention during the last years. According to the World Energy Outlook (2013) sustainable energy policies should be promoted in order to spur economic growth and environmental protection in a global context, particularly in terms of reducing greenhouse gas emissions that contribute to climate change. Within this framework, the European Union aims to achieve the "20-20-20" targets, including a 20% reduction in EU greenhouse gas emissions from 1990 levels, a raise in the share of EU energy consumption produced from renewable resources to 20% and a 20% improvement in the EU's energy efficiency. Furthermore, the EU "Energy Roadmap 2050" has been recently adopted as a basis for developing a long-term European energy framework, fighting against climate change through the implementation of energy efficiency measures and the reduction of emissions. This paper focuses on the European context and attempts to explain the impact of economic growth on CO2 emissions through the estimation of an Environmental Kuznets Curve (EKC) using panel data. Moreover, since energy seems to be at the heart of the environmental problem it should also form the core of the solution, and therefore we provide some extensions of the EKC by including renewable energy sources as explanatory variables in the proposed models. Our data sets are referred to the 27 countries of the European Union during the period 1996-2010. With this information, our empirical results provide some interesting evidence about the significant impacts of renewable energies on CO2 emissions, suggesting the existence of an extended EKC. PMID:25124789

  20. Investigation of the energy dependence of the orbital light curve in LS 5039

    NASA Astrophysics Data System (ADS)

    Chang, Z.; Zhang, S.; Ji, L.; Chen, Y. P.; Kretschmar, P.; Kuulkers, E.; Collmar, W.; Liu, C. Z.

    2016-08-01

    LS 5039 is so far the best studied γ-ray binary system at multi-wavelength energies. A time resolved study of its spectral energy distribution (SED) shows that above 1 keV its power output is changing along its binary orbit as well as being a function of energy. To disentangle the energy dependence of the power output as a function of orbital phase, we investigated in detail the orbital light curves as derived with different telescopes at different energy bands. We analysed the data from all existing INTEGRAL/IBIS/ISGRI observations of the source and generated the most up-to-date orbital light curves at hard X-ray energies. In the γ-ray band, we carried out orbital phase-resolved analysis of Fermi-LAT data between 30 MeV and 10 GeV in 5 different energy bands. We found that, at ≲100 MeV and ≳1 TeV the peak of the γ-ray emission is near orbital phase 0.7, while between ˜100 MeV and ˜1 GeV it moves close to orbital phase 1.0 in an orbital anti-clockwise manner. This result suggests that the transition region in the SED at soft γ-rays (below a hundred MeV) is related to the orbital phase interval of 0.5-1.0 but not to the one of 0.0-0.5, when the compact object is "behind" its companion. Another interesting result is that between 3 and 20 GeV no orbital modulation is found, although Fermi-LAT significantly (˜18σ) detects LS 5039. This is consistent with the fact that at these energies, the contributions to the overall emission from the inferior conjunction phase region (INFC, orbital phase 0.45 to 0.9) and from the superior conjunction phase region (SUPC, orbital phase 0.9 to 0.45) are equal in strength. At TeV energies the power output is again dominant in the INFC region and the flux peak occurs at phase ˜0.7.

  1. Multireference CI study of the potential curves and properties of positronic complexes of alkali hydrides

    NASA Astrophysics Data System (ADS)

    Buenker, Robert J.; Liebermann, Heinz-Peter; Tachikawa, Masanori; Pichl, Lukáš; Kimura, Mineo

    2006-06-01

    Ab initio multireference single- and double-excitation configuration interaction (MRD-CI) calculations have been carried out to study the manner in which the electronic structure of the series of neutral alkali hydride molecules is affected by the interaction of a lone positron. Four systems have been treated: LiH, NaH, KH and RbH. A new computer program has been constructed for this purpose that makes use of the Table-Direct-CI method for molecular calculations within the Born-Oppenheimer approximation. The main emphasis in the present work is on internuclear geometries with relatively large bond distances near the dissociation limit. Molecular charge density contour diagrams are presented to illustrate the bonding mechanism in each case. Trends in a variety of quantities such as positron affinities at both equilibrium molecular and separated atomic geometries, dissociation energies and positronium formation energies are computed and analyzed as the atomic number of the alkali atom is increased.

  2. Superintegrable deformations of the KC and HO potentials on curved spaces

    NASA Astrophysics Data System (ADS)

    Latini, D.; Ragnisco, O.

    2016-09-01

    This is a paper written to celebrate the 70th birthday of our dear colleague Gaetano Vilasi where we collect some recent results about a couple of maximally superintegrable systems. Both the classical and the quantum version will be considered, and the corresponding solution techniques will be illustrated: namely, the spectrum generating algebra (SGA) for the classical systems and the shape invariance potentials approach (SIP) for the quantum case.

  3. Theoretical studies of potential energy surfaces

    SciTech Connect

    Harding, L.B.

    1995-07-01

    MRCI (configuration interaction) calculations were used to examine possible pathways for the O{sub 2} + CCH reaction. The H{sub 2} + CN potential surface was examined. An initial survey was made of the HCl + CN potential energy surface at a low level of theory.

  4. Potential of energy production from conserved forages

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Forages have a potential role in meeting the demand for energy. Perennial forages are attractive for various reasons. One, both the monetary and energy cost of planting is spread over many years. Two, we already have the equipment for harvesting, storing and transporting this source of biomass. Thre...

  5. Wind energy in China: Estimating the potential

    NASA Astrophysics Data System (ADS)

    Yuan, Jiahai

    2016-07-01

    Persistent and significant curtailment has cast concern over the prospects of wind power in China. A comprehensive assessment of the production of energy from wind has identified grid-integrated wind generation potential at 11.9–14% of China's projected energy demand by 2030.

  6. Dissociation of molecular chlorine in a Coulomb explosion: Potential curves, bound states, and deviation from Coulombic behavior for Cln+2 (n=2,3,4,6,8,10)

    NASA Astrophysics Data System (ADS)

    Wright, J. S.; Dilabio, G. A.; Matusek, D. R.; Corkum, P. B.; Ivanov, M. Yu.; Ellert, Ch.; Buenker, R. J.; Alekseyev, A. B.; Hirsch, G.

    1999-06-01

    Highly charged molecular ions are generated in Coulomb explosion experiments involving multielectron dissociative ionization, but little is known about the precise mechanisms involved in their formation. To help improve the understanding of such experiments, potential energy curves are calculated in this paper for diatomic chlorine (Cl2) and its ions Cln+2, where n=1,2,3,4,6,8,10. Bound vibrational states are obtained in three low-lying electronic states for Cl2+2 and one state for Cl3+2. Vertical excitation energies are given for stepwise excitations up to Cl10+2. For all the ions examined there is a significant energy defect (Δ) from the corresponding Coulomb potential, in one case reaching magnitudes of over 20 eV. We analyze the origin of these energy defects in terms of residual chemical bonding, and discuss the contribution of strongly bonding configurations at short internuclear distance. Finally, we present a simple physical model which describes the qualitative behavior of Δ(R,Q).

  7. Part-load performance characterization and energy savings potential of the RTU challenge unit: Carrier weather expert

    SciTech Connect

    Wang, Weimin; Katipamula, Srinivas; Taasevigen, Danny J.

    2015-09-29

    This report documents the development of part-load performance curves and there use with the EnergyPlus simulation tool to estimate the potential savings from the use of WeatherExpert units compared to other standard options.

  8. Economic Energy Savings Potential in Federal Buildings

    SciTech Connect

    Brown, Daryl R.; Dirks, James A.; Hunt, Diane M.

    2000-09-04

    The primary objective of this study was to estimate the current life-cycle cost-effective (i.e., economic) energy savings potential in Federal buildings and the corresponding capital investment required to achieve these savings, with Federal financing. Estimates were developed for major categories of energy efficiency measures such as building envelope, heating system, cooling system, and lighting. The analysis was based on conditions (building stock and characteristics, retrofit technologies, interest rates, energy prices, etc.) existing in the late 1990s. The potential impact of changes to any of these factors in the future was not considered.

  9. Dissociative Recombination without a Curve Crossing

    NASA Technical Reports Server (NTRS)

    Guberman, Steven L.

    1994-01-01

    Ab initio calculations show that a curve crossing is not always needed for a high dissociative- recombination cross section. For HeH(+), in which no neutral states cross the ion potential curve, dissociative recombination is driven by the nuclear kinetic-energy operator on adiabatic potential curves. The kinetic-energy derivative operator allows for capture into repulsive curves that are outside of the classical turning points for the nuclear motion. The dominant dissociative route is the C (2)Sigma(+) state leading to H(n = 2) atoms. An analogous mechanism is proposed for the dissociative recombination of H3(+).

  10. Potential of radiotelescopes for atmospheric line observations: I. Observation principles and transmission curves for selected sites

    NASA Astrophysics Data System (ADS)

    Schneider, Nicola; Urban, Joachim; Baron, Philippe

    2009-10-01

    Existing and planned radiotelescopes working in the millimetre (mm) and sub-millimetre wavelengths range provide the possibility to be used for atmospheric line observations. To scrutinize this potential, we outline the differences and similarities in technical equipment and observing techniques between ground-based aeronomy mm-wave radiometers and radiotelescopes. Comprehensive tables summarizing the technical characteristics of existing and future (sub)-mm radiotelescopes are given. The advantages and disadvantages using radiotelescopes for atmospheric line observations are discussed. In view of the importance of exploring the sub-mm and far-infrared wavelengths range for astronomical observations and atmospheric sciences, we present model calculations of the atmospheric transmission for selected telescope sites (DOME-C/Antarctica, ALMA/Chajnantor, JCMT and CSO on Mauna Kea/Hawaii, KOSMA/Swiss Alpes) for frequencies between 0 and 2000 GHz ( 150μm) and typical atmospheric conditions using the forward model MOLIERE (version 5). For the DOME-C site, the transmission over a larger range of up to 10 THz ( 30μm) is calculated in order to demonstrate the quality of an Earth-bound site for mid-IR observations. All results are available on a dedicated webpage.

  11. Improved Dark Energy Constraints From ~ 100 New CfA Supernova Type Ia Light Curves

    SciTech Connect

    Hicken, Malcolm; Wood-Vasey, W.Michael; Blondin, Stephane; Challis, Peter; Jha, Saurabh; Kelly, Patrick L.; Rest, Armin; Kirshner, Robert P.; /Harvard-Smithsonian Ctr. Astrophys.

    2012-04-06

    We combine the CfA3 supernovae Type Ia (SN Ia) sample with samples from the literature to calculate improved constraints on the dark energy equation of state parameter, w. The CfA3 sample is added to the Union set of Kowalski et al. to form the Constitution set and, combined with a BAO prior, produces 1 + w = 0.013{sub -0.068}{sup +0.066} (0.11 syst), consistent with the cosmological constant. The CfA3 addition makes the cosmologically useful sample of nearby SN Ia between 2.6 and 2.9 times larger than before, reducing the statistical uncertainty to the point where systematics play the largest role. We use four light-curve fitters to test for systematic differences: SALT, SALT2, MLCS2k2 (R{sub V} = 3.1), and MLCS2k2 (R{sub V} = 1.7). SALT produces high-redshift Hubble residuals with systematic trends versus color and larger scatter than MLCS2k2. MLCS2k2 overestimates the intrinsic luminosity of SN Ia with 0.7 < {Delta} < 1.2. MLCS2k2 with R{sub V} = 3.1 overestimates host-galaxy extinction while R{sub V} {approx} 1.7 does not. Our investigation is consistent with no Hubble bubble. We also find that, after light-curve correction, SN Ia in Scd/Sd/Irr hosts are intrinsically fainter than those in E/S0 hosts by 2{sigma}, suggesting that they may come from different populations. We also find that SN Ia in Scd/Sd/Irr hosts have low scatter (0.1 mag) and reddening. Current systematic errors can be reduced by improving SN Ia photometric accuracy, by including the CfA3 sample to retrain light-curve fitters, by combining optical SN Ia photometry with near-infrared photometry to understand host-galaxy extinction, and by determining if different environments give rise to different intrinsic SN Ia luminosity after correction for light-curve shape and color.

  12. IMPROVED DARK ENERGY CONSTRAINTS FROM {approx}100 NEW CfA SUPERNOVA TYPE Ia LIGHT CURVES

    SciTech Connect

    Hicken, Malcolm; Challis, Peter; Kirshner, Robert P.; Wood-Vasey, W. Michael; Blondin, Stephane; Jha, Saurabh; Kelly, Patrick L.; Rest, Armin E-mail: kirshner@cfa.harvard.edu

    2009-08-01

    We combine the CfA3 supernovae Type Ia (SN Ia) sample with samples from the literature to calculate improved constraints on the dark energy equation of state parameter, w. The CfA3 sample is added to the Union set of Kowalski et al. to form the Constitution set and, combined with a BAO prior, produces 1 + w = 0.013{sup +0.066} {sub -0.068} (0.11 syst), consistent with the cosmological constant. The CfA3 addition makes the cosmologically useful sample of nearby SN Ia between 2.6 and 2.9 times larger than before, reducing the statistical uncertainty to the point where systematics play the largest role. We use four light-curve fitters to test for systematic differences: SALT, SALT2, MLCS2k2 (R{sub V} = 3.1), and MLCS2k2 (R{sub V} = 1.7). SALT produces high-redshift Hubble residuals with systematic trends versus color and larger scatter than MLCS2k2. MLCS2k2 overestimates the intrinsic luminosity of SN Ia with 0.7 < {delta} < 1.2. MLCS2k2 with R{sub V} = 3.1 overestimates host-galaxy extinction while R{sub V} {approx} 1.7 does not. Our investigation is consistent with no Hubble bubble. We also find that, after light-curve correction, SN Ia in Scd/Sd/Irr hosts are intrinsically fainter than those in E/S0 hosts by 2{sigma}, suggesting that they may come from different populations. We also find that SN Ia in Scd/Sd/Irr hosts have low scatter (0.1 mag) and reddening. Current systematic errors can be reduced by improving SN Ia photometric accuracy, by including the CfA3 sample to retrain light-curve fitters, by combining optical SN Ia photometry with near-infrared photometry to understand host-galaxy extinction, and by determining if different environments give rise to different intrinsic SN Ia luminosity after correction for light-curve shape and color.

  13. Electrostatic potential of mean force between two curved surfaces in the presence of counterion connectivity

    NASA Astrophysics Data System (ADS)

    Zhou, Shiqi

    2015-11-01

    In this paper, we investigate effects of counterion connectivity (i.e., association of the counterions into a chain molecule) on the electrostatic potential of mean force (EPMF) between two similarly charged cylinder rods in a primitive model electrolyte solution by solving a classical density functional theory. The main findings include the following: (i) The counterion connectivity helps in inducing a like-charge-attractionlike (LCA-like) phenomenology even in a monovalent counterion solution wherein the LCA-like observation generally does not occur without the counterion connectivity. (ii) For divalent counterion solutions, the counterion connectivity can reinforce or weaken the LCA-like observation depending on the chain length N , and simply increases the equilibrium nearest surface separation of the rods corresponding to the minimum EPMF to nearly three times the counterion site diameter, whether N is large or small. (iii) If N is large enough, the LCA-like strength tends to be negatively correlated with the electrolyte concentration c over the entire range of the rod surface charge magnitude | σ*| considered; whereas if N drops, the correlation tends to become positive with decrease of the | σ*| value, and particularly for modest | σ*| values, the correlation relationship exhibits an extreme value phenomenon. (iv) In the case of a 1:1 electrolyte, the EPMF effects of the diameters of counterion and coion sites are similar in both situations with and without the counterion connectivity. All of these findings can be explained self-consistently by a recently proposed hydrogen-bonding style mechanism reinforced by one additional concept: flexibility of the counterion chain and the factors affecting it, like N and counterion site valence.

  14. Use of positive ion appearance curves for energy scale calibration in electron beam experiments

    SciTech Connect

    Chantry, P.J.

    1989-02-01

    Linearly extrapolated ion appearance curves are frequently used to obtain a corrected electron energy scale in electron beam experiments. The relative merits of the rare gases are critically examined using the published total ion collection data of Rapp and Englander-Golden. For each gas the error in the linearly extrapolated threshold has been calculated as a function of the extent of the data included in the linear regression fit. The results clearly indicate that He is the best choice in this context, allowing the linear fit to be extended to 8 eV above threshold without introducing any significant error. With Xe the error is less than 0.07 eV, provided the fitted data does not extend beyond 7 eV above the threshold. The worst choice is argon, for which the error increases rapidly with the range of the fit, and can exceed 0.3 eV.

  15. Photoemission from activated gallium arsenide. I. Very-high-resolution energy distribution curves

    NASA Astrophysics Data System (ADS)

    Drouhin, H.-J.; Hermann, C.; Lampel, G.

    1985-03-01

    The energy distribution curves (EDC's) of the photoelectrons emitted from the (100) face of a p-type doped (~1019 cm-3) GaAs crystal, activated to negative electron affinity in ultrahigh-vacuum conditions, is investigated. The study is performed at 300 and 120 K under well-focused Kr+-laser excitation and with a very-high-energy resolution (20 meV). The analysis of the EDC's as a function of the photon energy, mainly at low temperature, is shown to provide a very direct picture of the GaAs band structure away from the Brillouin-zone center. The experimental results are well fitted by a spherical, nonparabolic k-->.p--> perturbation calculation of the coupled conduction and valence bands, for electron kinetic energies up to 1 eV in the central Γ valley. The essential role played by the subsidiary L and X minima in the energy relaxation and photoemission processes is evidenced. The main contribution to the total emitted current is due to electrons which were thermalized in the bulk Γ minimum and have lost an average energy ~=130 meV in the band-bending region prior to emission into vacuum. The band-bending value is shown to be >=0.5 eV. The yield and time evolution of GaAs photocathodes are discussed. This detailed study leads to a reexamination of the pioneer work of L. W. James and J. L. Moll [Phys. Rev. 183, 740 (1969)] and to a good understanding of the photoemission properties of activated GaAs.

  16. Characterizing high-energy light curves of Fermi/LatGRBs - Oral Presentation

    SciTech Connect

    Gillette, Jarred

    2015-08-23

    A systematic analysis of the light curves of Gamma-Ray Burst (GRBs) with redshift and detected at high-energy (> 100 MeV) by Fermi/LAT has never been done before our work, because there were only a handful of detections. Now we have 20 of those, which we can use to characterize the GRBs in their rest frame. We compared a characteristic decay times Tc of GRBs with redshifts using the new "Pass8" data, and used a Crystal Ball function to parametrize GRB characteristics. An unexpected anti-correlation between Tc and the peak flux was observed. This means that brighter peaked GRBs have shorter durations. There is also no correlation between Tc and the decay index, which is one of the competing hypothesis on the origin of the high-energy emission. We did not observe any bimodality, which is seen in GRBs at lower energies.

  17. Characterizing high-energy light curves of Fermi/Lat GRBs

    SciTech Connect

    Gillette, Jarred

    2015-08-21

    A systematic analysis of the light curves of Gamma-Ray Burst (GRBs) with redshift and detected at high-energy (> 100 MeV) by Fermi/LAT has never been done before our work, because there were only a handful of detections. Now we have 20 of those, which we can use to characterize the GRBs in their rest frame. We compared a characteristic decay times Tc of GRBs with redshifts using the new “Pass 8” data, and used a Crystal Ball function to parametrize GRB characteristics. An unexpected anti-correlation between Tc and the peak flux was observed. This means that brighter peaked GRBs have shorter durations. There is also no correlation between the Tc and the decay index, which makes the anti-correlation with brightness more clear. This results appears to be consistent with the External Shock model, which is one of the competing hypothesis on the origin of the high-energy emission. We did not observe any bimodality, which is seen in GRBs at lower energies.

  18. Evaluation of global onshore wind energy potential and generation costs.

    PubMed

    Zhou, Yuyu; Luckow, Patrick; Smith, Steven J; Clarke, Leon

    2012-07-17

    In this study, we develop an updated global estimate of onshore wind energy potential using reanalysis wind speed data, along with updated wind turbine technology performance, land suitability factors, cost assumptions, and explicit consideration of transmission distance in the calculation of transmission costs. We find that wind has the potential to supply a significant portion of the world energy needs, although this potential varies substantially by region and with assumptions such as on what types of land can be used to site wind farms. Total global economic wind potential under central assumptions, that is, intermediate between optimistic and pessimistic, is estimated to be approximately 119.5 petawatt hours per year (13.6 TW) at less than 9 cents/kWh. A sensitivity analysis of eight key parameters is presented. Wind potential is sensitive to a number of input parameters, particularly wind speed (varying by -70% to +450% at less than 9 cents/kWh), land suitability (by -55% to +25%), turbine density (by -60% to +80%), and cost and financing options (by -20% to +200%), many of which have important policy implications. As a result of sensitivities studied here we suggest that further research intended to inform wind supply curve development focus not purely on physical science, such as better resolved wind maps, but also on these less well-defined factors, such as land-suitability, that will also have an impact on the long-term role of wind power. PMID:22715929

  19. Residential energy efficiency: Progress since 1973 and future potential

    NASA Astrophysics Data System (ADS)

    Rosenfeld, Arthur H.

    1985-11-01

    Today's 85 million U.S. homes use 100 billion of fuel and electricity (1150/home). If their energy intensity (resource energy/ft2) were still frozen at 1973 levels, they would use 18% more. With well-insulated houses, need for space heat is vanishing. Superinsulated Saskatchewan homes spend annually only 270 for space heat, 150 for water heat, and 400 for appliances, yet they cost only 2000±1000 more than conventional new homes. The concept of Cost of Conserved Energy (CCE) is used to rank conservation technologies for existing and new homes and appliances, and to develop supply curves of conserved energy and a least cost scenario. Calculations are calibrated with the BECA and other data bases. By limiting investments in efficiency to those whose CCE is less than current fuel and electricity prices, the potential residential plus commercial energy use in 2000 AD drops to half of that estimated by DOE, and the number of power plants needed drops by 200. For the whole buildings sector, potential savings by 2000 are 8 Mbod (worth 50B/year), at an average CCE of 10/barrel.

  20. Effects of Incident Electron Fluence and Energy on the Election Yield Curves and Emission Spectra of Dielectrics

    NASA Technical Reports Server (NTRS)

    Sim, Alec; Dennison, J. R.; Thomson, Clint

    2005-01-01

    We present an experimental study of evolution of electron emission yields and spectra as a result of internal charge build up due to electron dose. Reliable total, backscattered and secondary yield curves and electron emission spectra for un-charged insulators using a low fluence, pulsed electron beam (= or < 5 microsec at = or < 3 nA/sq mm or = or < 10(exp 5) e/sq mm per pulse) with low energy electron and UV flooding to neutralize the charging between pulses. Quantifiable changes in yield curves are observed due to < 100 fC/sq mm fluences for several excellent dielectric thin film materials. We find good agreement with a phenomenological argument based on insulator charging predicted by the yield curve; this includes an approximately linear decrease in the magnitude of the yield as incident energies approach the crossover energies and an exponential decrease in yield as accumulated internal charge reduces the landing energy to asymptotically approach a steady state surface charge and unity yield. We also find that the exponential decay of yield curves with fluence exhibit an energy dependent decay constant, alpha(E), over a broad range of incident energies below, between and above the crossover energies. Finally, we present some preliminary physics-based models for this energy dependence and attempt to relate our charging measurements to knowledge of how charge is deposited within the insulator, the mechanisms for charge trapping and transport, and how the profile of trapped charge affects the transport and emission of charges from insulators.

  1. AB initio MRD CI potential curves, dipole moments and zero-field splittings for the X 2Π ground states of the CF and CCl molecules

    NASA Astrophysics Data System (ADS)

    Hess, Bernd A.; Buenker, Robert J.

    1986-01-01

    A series of ab initio MRD CI calculations at various levels of theoretical treatment is carried out for the X 2Π ground states of the CF and CCl molecules. The resulting potential energy curves lead to quite good agreement with known spectroscopic constants for these systems and also allow for the accurate computation of the corresponding vibrational wavefunctions. Particular attention is given to the dependence of the electric dipole moments and spin-orbit splittings on the choice of the one-electron basis in the CI calculations. Best agreement with experimental values for these quantities is obtained by employing the natural orbitals of X 2Π states, in which case errors of only 0.1-0.2 D and 2.0-4.0 cm -1 respectively in the computed dipole moments and zero-field splittings result.

  2. The Efficacy of Interactive Analogical Models in the Instruction of Bond Energy Curves in Undergraduate Chemistry

    ERIC Educational Resources Information Center

    Shahani, Vijay M.; Jenkinson, Jodie

    2016-01-01

    We explored analogies used for introducing students to the concept of potential energy wells. Two analogy systems were developed, a spring system and a novel system consisting of electrostatic spheres. These two, distinct analogies were housed within an interactive tool that allowed students to manipulate the analogous systems and witness changes…

  3. Potential energy function for the hydroperoxyl radical

    SciTech Connect

    Lemon, W.J.; Hase, W.L.

    1987-03-12

    A switching function formalism is used to derive an analytic potential energy surface for the O + OH in equilibrium HO/sub 2/ in equilibrium H + O/sub 2/ reactive system. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Trajectory calculations for highly excited HO/sub 2/ are performed on this surface. From these trajectories quasi-periodic eigentrajectories are found for vibrational levels near the HO/sub 2/ dissociation threshold with small amounts of quanta in the OH stretch mode and large amounts of quanta in the OO stretch mode.

  4. Geothermal energy and its potential. [Utah

    SciTech Connect

    Berge, C.W.

    1980-06-01

    A brief review of geothermal energy and its potential as a future energy source is presented. The type of geothermal systems and their geologic occurrence is discussed, and the Phillips Petroleum Company's exploration and drilling programs in the Roosevelt Hot Springs area in parts of Iron, Beaver, and Millard Counties, Utah are detailed. A section on the rock behavior and mechanical properties of rocks in the Roosevelt Hot Springs area is included. (JMT)

  5. Brush potential curve tracer

    DOEpatents

    Finch, H.A.

    1985-06-21

    A device for analyzing commutating characteristics of a motor or generator includes a holder for supporting a plurality of probes adjacent a brush of the motor or generator. Measurements of electrical current characteristics of the probes provides information useful in analyzing operation of the machine. Methods for employing a device in accordance with the invention are also disclosed.

  6. Biomass resource potential using energy crops

    SciTech Connect

    Wright, L.L.; Cushman, J.H.; Martin, S.A.

    1993-09-01

    Biomass energy crops can provide a significant and environmentally beneficial source of renewable energy feedstocks for the future. They can revitalize the agricultural sector of the US economy by providing profitable uses for marginal cropland. Energy crops include fast-growing trees, perennial grasses, and annual grasses, all capable of collecting solar energy and storing it as cellulosic compounds for several months to several years. Once solar energy is thus captured, it can be converted by means of currently available technologies to a wide variety of energy products such as electricity, heat, liquid transportation fuels, and gases. Experimental results from field trials have generated optimism that selected and improved energy crops, established on cropland with moderate limitations for crop production, have the potential for producing high yields. Both trees and grasses, under very good growing conditions, have produced average annual yields of 20 to 40 dry Mg ha{sup {minus}1} year{sup {minus}1}. Sorghum has shown especially high yields in the Midwest. Hybrids between sugar cane and its wild relatives, called energy cane, have yielded as much as 50 dry Mg ha{sup {minus}1} year{sup {minus}1} in Florida. These experimental results demonstrate that some species have the genetic potential for very rapid growth rates. New wood energy crop systems developed by the Department of Energy`s Biofuels Feedstock Development Program offer, at a minimum, a 100% increase in biomass production rates over the 2 to 4 Mg ha{sup {minus}1} year{sup {minus}1} of dry leafless woody biomass produced by most natural forest systems. Experimental data indicate that short rotation wood crops established on cropland with moderate limitations are capable of producing biomass yields of 8--20 dry Mg ha{sup {minus}1} year{sup {minus}1} with a present average about 11 dry Mg ha{sup {minus}1} year{sup {minus}1} on typical cropland sites.

  7. Potential reduction of DSN uplink energy cost

    NASA Technical Reports Server (NTRS)

    Dolinsky, S.; Degroot, N. F.

    1982-01-01

    DSN Earth stations typically transmit more power than that required to meet minimum specifications for uplink performance. Energy and cost savings that could result from matching the uplink power to the amount required for specified performance are studied. The Galileo mission was selected as a case study. Although substantial reduction in transmitted energy is possible, potential savings in source energy (oil or electricity) savings are much less. This is because of the rising inefficiency in power conversion and radio frequency power generation that accompanies reduced power output.

  8. Curvature-based interaction potential between a micro/nano curved surface body and a particle on the surface of the body.

    PubMed

    Wang, Dan; Yin, Yajun; Wu, Jiye; Wang, Xugui; Zhong, Zheng

    2016-01-01

    The interaction potential between a curved surface body and a particle located on the surface of the body is studied in this paper. Based on the negative exponential pair potential (1/R(n)) between particles, the interaction potential is proved to be of the curvature-based form, i.e., it can be written as a function of curvatures of the surface. Idealized numerical experiments are designed to test the accuracy of curvature-based potential. Based on the curvature-based potential, propositions below are confirmed: a highly curved surface body will induce driving forces on the particle located on the surface, and curvatures and the gradients of curvatures are essential factors forming the driving forces. In addition, the tangent driving force acting on the particle from the curved surface body is studied. Based on duality, the following rule is proved: for a convex or concave curved body sharing the same curved surface, the curvature-based interaction potential between them and a particle on the surface can make up the potential of a particle in the whole space. PMID:26538079

  9. Potential energy studies on silane dimers

    NASA Astrophysics Data System (ADS)

    Mahlanen, Riina; Pakkanen, Tapani A.

    2011-04-01

    Intermolecular interactions and parameters for use in MD studies of large molecule systems have earlier been determined for hydrocarbons, carbon tetrahalides and sulfur. The paper reports a model representing nonbonding interactions between silane molecules, which were examined in the same way as hydrocarbons in an earlier (neopentane, isopropane, propane, and ethane) study. Intermolecular potentials were determined for 11 combinations of silane compound pairs (silane SiH 4, disilane Si 2H 6, trisilane Si 3H 8, isotetrasilane Si 4H 10 and neopentasilane Si 5H 12) with MP2/aug(df)-6-311G ∗ab initio calculations. The most stable dimer configurations were identified. With use of the modified Morse potential model to represent the interactions, 276 new potential energy surfaces were generated for silane dimers. Separate and generic pair potentials were calculated for the silanes. The pair potentials can be used in MD studies of silanes.

  10. Effects of the dark energy and flat rotation curve on the gravitational time delay of particle with non-zero mass

    NASA Astrophysics Data System (ADS)

    Sarkar, Tamal; Ghosh, Shubhrangshu; Bhadra, Arunava

    2016-07-01

    The effects of several dark energy models on gravitational time delay of particles with non-zero mass are investigated and analytical expressions for the same are obtained at the first order accuracy. Also the expression for gravitational time delay under the influence of conformal gravity potential that well describes the flat rotation curve of spiral galaxies is derived. The findings suggest that (i) the conformal gravity description of dark matter reduces the net time delay in contrast to the effect of normal dark matter, and therefore in principle the models can be discriminated using gravitational time delay observations, and (ii) the effect of dark energy/flat rotation curve may be revealed from high-precision measurements of gravitational time delay of particles involving the megaparsec and beyond distance scale.

  11. J-R Curve Determination for Disk-shaped Compact Specimens Based on the Normalization Method and Direct Current Potential Drop Technique

    SciTech Connect

    Chen, Xiang; Nanstad, Randy K; Sokolov, Mikhail A

    2014-01-01

    Material ductile fracture toughness can be described by J-integral versus crack extension relationship (J-R curve). As a conventional J-R curve measurement method, unloading compliance (UC) becomes impractical in elevated temperature testing due to relaxation of the material and a friction induced back-up shape of the J-R curve. In addition, the UC method may underpredict the crack extension for standard disk-shaped compact (DC(T)) specimens. In order to address these issues, the normalization method and direct current potential drop (DCPD) technique were applied for determining J-R curves at 24 C and 500 C for 0.18T DC(T) specimens made from type 316L stainless steel. For comparison purchase, the UC method was also applied in 24 C tests. The normalization method was able to yield valid J-R curves in all tests. The J-R curves from the DCPD technique need adjustment to account for the potential drop induced by plastic deformation, crack blunting, etc. and after applying a newly-developed DCPD adjustment procedure, the post-adjusted DCPD J-R curves essentially matched J-R curves from the normalization method. In contrast, the UC method underpredicted the crack extension in all tests resulting in substantial deviation in the derived J-R curves manifested by high Jq values than the normalization or DCPD method. Only for tests where the UC method underpredicted the crack extension by a very small value, J-R curves determined by the UC method were similar to those determined by the normalization or DCPD method.

  12. Potential energy savings from aquifer thermal energy storage

    SciTech Connect

    Anderson, M.R.; Weijo, R.O.

    1988-07-01

    Pacific Northwest Laboratory researchers developed an aggregate-level model to estimate the short- and long-term potential energy savings from using aquifer thermal storage (ATES) in the United States. The objectives of this effort were to (1) develop a basis from which to recommend whether heat or chill ATES should receive future research focus and (2) determine which market sector (residential, commercial, or industrial) offers the largest potential energy savings from ATES. Information was collected on the proportion of US land area suitable for ATES applications. The economic feasibility of ATES applications was then evaluated. The potential energy savings from ATES applications was calculated. Characteristic energy use in the residential, commercial, and industrial sectors was examined, as was the relationship between waste heat production and consumption by industrial end-users. These analyses provided the basis for two main conclusions: heat ATES applications offer higher potential for energy savings than do chill ATES applications; and the industrial sector can achieve the highest potential energy savings for the large consumption markets. Based on these findings, it is recommended that future ATES research and development efforts be directed toward heat ATES applications in the industrial sector. 11 refs., 6 figs., 9 tabs.

  13. Studying Current-Potential Curves Using a Bipotentiometric Lodometric Back-Titration for the Determination of Ascorbic Acid in Fruits and Vegetables

    ERIC Educational Resources Information Center

    Verdini, Roxana A.; Lagier, Claudia M.

    2004-01-01

    Voltammetry principles are introduced to students by means of a bipotentiometric method to determine vitamin C in fruits and vegetables. The aim is to draw attention to voltammetric methods, particular to the study of current-potential curves, stressing the potential applicability in areas of food quality control.

  14. A vertical-energy-thresholding procedure for data reduction with multiple complex curves.

    PubMed

    Jung, Uk; Jeong, Myong K; Lu, Jye-Chyi

    2006-10-01

    Due to the development of sensing and computer technology, measurements of many process variables are available in current manufacturing processes. It is very challenging, however, to process a large amount of information in a limited time in order to make decisions about the health of the processes and products. This paper develops a "preprocessing" procedure for multiple sets of complicated functional data in order to reduce the data size for supporting timely decision analyses. The data type studied has been used for fault detection, root-cause analysis, and quality improvement in such engineering applications as automobile and semiconductor manufacturing and nanomachining processes. The proposed vertical-energy-thresholding (VET) procedure balances the reconstruction error against data-reduction efficiency so that it is effective in capturing key patterns in the multiple data signals. The selected wavelet coefficients are treated as the "reduced-size" data in subsequent analyses for decision making. This enhances the ability of the existing statistical and machine-learning procedures to handle high-dimensional functional data. A few real-life examples demonstrate the effectiveness of our proposed procedure compared to several ad hoc techniques extended from single-curve-based data modeling and denoising procedures. PMID:17036818

  15. Potential energy hypersurface and molecular flexibility

    NASA Astrophysics Data System (ADS)

    Koča, Jaroslav

    1993-02-01

    The molecular flexibility phenomenon is discussed from the conformational potential energy(hyper) surface (PES) point of view. Flexibility is considered as a product of three terms: thermodynamic, kinetic and geometrical. Several expressions characterizing absolute and relative molecular flexibility are introduced, depending on a subspace studied of the entire conformational space, energy level E of PES as well as absolute temperature. Results obtained by programs DAISY, CICADA and PANIC in conjunction with molecular mechanics program MMX for flexibility analysis of isopentane, 2,2-dimethylpentane and isohexane molecules are introduced.

  16. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1994-01-01

    Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

  17. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1990-01-01

    The objective was to obtain accurate potential energy surfaces (PES's) for a number of reactions which are important in the H/N/O combustion process. The interest in this is centered around the design of the SCRAM jet engine for the National Aerospace Plane (NASP), which was envisioned as an air-breathing hydrogen-burning vehicle capable of reaching velocities as large as Mach 25. Preliminary studies indicated that the supersonic flow in the combustor region of the scram jet engine required accurate reaction rate data for reactions in the H/N/O system, some of which was not readily available from experiment. The most important class of combustion reactions from the standpoint of the NASP project are radical recombinaton reactions, since these reactions result in most of the heat release in the combustion process. Theoretical characterizations of the potential energy surfaces for these reactions are presented and discussed.

  18. Energy Savings Potential of Radiative Cooling Technologies

    SciTech Connect

    Fernandez, Nicholas; Wang, Weimin; Alvine, Kyle J.; Katipamula, Srinivas

    2015-11-30

    Pacific Northwest National Laboratory (PNNL), with funding from the U.S. Department of Energy’s (DOE’s) Building Technologies Program (BTP), conducted a study to estimate, through simulation, the potential cooling energy savings that could be achieved through novel approaches to capturing free radiative cooling in buildings, particularly photonic ‘selective emittance’ materials. This report documents the results of that study.

  19. Convective Available Potential Energy of World Ocean

    NASA Astrophysics Data System (ADS)

    Su, Z.; Ingersoll, A. P.; Thompson, A. F.

    2012-12-01

    Here, for the first time, we propose the concept of Ocean Convective Available Potential Energy (OCAPE), which is the maximum kinetic energy (KE) per unit seawater mass achievable by ocean convection. OCAPE occurs through a different mechanism from atmospheric CAPE, and involves the interplay of temperature and salinity on the equation of state of seawater. The thermobaric effect, which arises because the thermal coefficient of expansion increases with depth, is an important ingredient of OCAPE. We develop an accurate algorithm to calculate the OCAPE for a given temperature and salinity profile. We then validate our calculation of OCAPE by comparing it with the conversion of OCAPE to KE in a 2-D numerical model. We propose that OCAPE is an important energy source of ocean deep convection and contributes to deep water formation. OCAPE, like Atmospheric CAPE, can help predict deep convection and may also provide a useful constraint for modelling deep convection in ocean GCMs. We plot the global distribution of OCAPE using data from the World Ocean Atlas 2009 (WOA09) and see many important features. These include large values of OCAPE in the Labrador, Greenland, Weddell and Mediterranean Seas, which are consistent with our present observations and understanding, but also identify some new features like the OCAPE pattern in the Antarctic Circumpolar Current (ACC). We propose that the diagnosis of OCAPE can improve our understanding of global patterns of ocean convection and deep water formation as well as ocean stratification, the meridional overturning circulation and mixed layer processes. The background of this work is briefly introduced as below. Open-ocean deep convection can significantly modify water properties both at the ocean surface and throughout the water column (Gordon 1982). Open-ocean convection is also an important mechanism for Ocean Deep Water formation and the transport of heat, freshwater and nutrient (Marshall and Schott 1999). Open

  20. The Wind Energy Potential of Iceland

    NASA Astrophysics Data System (ADS)

    Nawri, Nikolai; Nína Petersen, Guðrún; Bjornsson, Halldór; Hahmann, Andrea N.; Jónasson, Kristján; Bay Hasager, Charlotte; Clausen, Niels-Erik

    2014-05-01

    While Iceland has an abundant wind energy resource, its use for electrical power production has so far been limited. Electricity in Iceland is generated primarily from hydro- and geothermal sources, and adding wind energy has so far not been considered practical or even necessary. However, wind energy is becoming a more viable option, as opportunities for new hydro- or geothermal power installations become limited. In order to obtain an estimate of the wind energy potential of Iceland, a wind atlas has been developed as part of the joint Nordic project 'Improved Forecast of Wind, Waves and Icing' (IceWind). Downscaling simulations performed with the Weather Research and Forecasting (WRF) model were used to determine the large-scale wind energy potential of Iceland. Local wind speed distributions are represented by Weibull statistics. The shape parameter across Iceland varies between 1.2 and 3.6, with the lowest values indicative of near-exponential distributions at sheltered locations, and the highest values indicative of normal distributions at exposed locations in winter. Compared with summer, average power density in winter is increased throughout Iceland by a factor of 2.0 - 5.5. In any season, there are also considerable spatial differences in average wind power density. Relative to the average value within 10 km of the coast, power density across Iceland varies between 50 - 250%, excluding glaciers, or between 300 - 1500 W m-2 at 50 m above ground level in winter. At intermediate elevations of 500 - 1000 m above mean sea level, power density is independent of the distance to the coast. In addition to seasonal and spatial variability, differences in average wind speed and power density also exist for different wind directions. Along the coast in winter, power density of onshore winds is higher by 100 - 700 W m-2 than that of offshore winds. The regions with the highest average wind speeds are impractical for wind farms, due to the distances from road

  1. Potential energy surfaces of Polonium isotopes

    NASA Astrophysics Data System (ADS)

    Nerlo-Pomorska, B.; Pomorski, K.; Schmitt, C.; Bartel, J.

    2015-11-01

    The evolution of the potential energy landscape is analysed in detail for ten even-even polonium isotopes in the mass range 188\\lt A\\lt 220 as obtained within the macroscopic-microscopic approach, relying on the Lublin-Strasbourg drop model and the Yukawa-folded single-particle energies for calculating the microscopic shell and pairing corrections. A variant of the modified Funny-Hills nuclear shape parametrization is used to efficiently map possible fission paths. The approach explains the main features of the fragment partition as measured in low-energy fission along the polonium chain. The latter lies in a transitional region of the nuclear chart, and will be essential to consistently understand the evolution of fission properties from neutron-deficient mercury to heavy actinides. The ability of our method to predict fission observables over such an extended region looks promising.

  2. Cuckoo Search with Lévy Flights for Weighted Bayesian Energy Functional Optimization in Global-Support Curve Data Fitting

    PubMed Central

    Gálvez, Akemi; Iglesias, Andrés; Cabellos, Luis

    2014-01-01

    The problem of data fitting is very important in many theoretical and applied fields. In this paper, we consider the problem of optimizing a weighted Bayesian energy functional for data fitting by using global-support approximating curves. By global-support curves we mean curves expressed as a linear combination of basis functions whose support is the whole domain of the problem, as opposed to other common approaches in CAD/CAM and computer graphics driven by piecewise functions (such as B-splines and NURBS) that provide local control of the shape of the curve. Our method applies a powerful nature-inspired metaheuristic algorithm called cuckoo search, introduced recently to solve optimization problems. A major advantage of this method is its simplicity: cuckoo search requires only two parameters, many fewer than other metaheuristic approaches, so the parameter tuning becomes a very simple task. The paper shows that this new approach can be successfully used to solve our optimization problem. To check the performance of our approach, it has been applied to five illustrative examples of different types, including open and closed 2D and 3D curves that exhibit challenging features, such as cusps and self-intersections. Our results show that the method performs pretty well, being able to solve our minimization problem in an astonishingly straightforward way. PMID:24977175

  3. Cuckoo search with Lévy flights for weighted Bayesian energy functional optimization in global-support curve data fitting.

    PubMed

    Gálvez, Akemi; Iglesias, Andrés; Cabellos, Luis

    2014-01-01

    The problem of data fitting is very important in many theoretical and applied fields. In this paper, we consider the problem of optimizing a weighted Bayesian energy functional for data fitting by using global-support approximating curves. By global-support curves we mean curves expressed as a linear combination of basis functions whose support is the whole domain of the problem, as opposed to other common approaches in CAD/CAM and computer graphics driven by piecewise functions (such as B-splines and NURBS) that provide local control of the shape of the curve. Our method applies a powerful nature-inspired metaheuristic algorithm called cuckoo search, introduced recently to solve optimization problems. A major advantage of this method is its simplicity: cuckoo search requires only two parameters, many fewer than other metaheuristic approaches, so the parameter tuning becomes a very simple task. The paper shows that this new approach can be successfully used to solve our optimization problem. To check the performance of our approach, it has been applied to five illustrative examples of different types, including open and closed 2D and 3D curves that exhibit challenging features, such as cusps and self-intersections. Our results show that the method performs pretty well, being able to solve our minimization problem in an astonishingly straightforward way. PMID:24977175

  4. ENERGY-DEPENDENT LIGHT CURVES AND PHASE-RESOLVED SPECTRA OF HIGH-ENERGY GAMMA-RAYS FROM THE CRAB PULSAR

    SciTech Connect

    Li, X.; Zhang, L.

    2010-12-20

    Energy-dependent light curves and phase-resolved spectra of high-energy {gamma}-ray emission from the Crab pulsar have been detected recently by the Fermi Large Area Telescope (LAT). Within the framework of a two-pole, three-dimensional outer gap model, we calculate the energy-dependent light curves and phase-resolved spectra in the inertial observer's frame. Our results show that (1) the observed {gamma}-ray properties from both Fermi LAT and MAGIC can be reproduced well in this model; (2) the first peak of the light curves in the energy region less than {approx}10 GeV comes from the sum of emissions from both the north and south poles, and the second peak comes only from the emission from the south pole; however, the relative contribution of the two poles to the first peak changes with increasing {gamma}-ray energy, and the light curve in the energy region greater than {approx}20 GeV comes completely from the emission of the south pole; and (3) {gamma}-rays in the energy region greater than 100 MeV are produced through inverse Compton scattering from secondary pairs and the survival curvature photons, where the latter dominate over {gamma}-ray emission in the energy region greater than several GeV.

  5. Potential oscillations and S-shaped polarization curve in the continuous electro-oxidation of CO on platinum single-crystal electrodes

    SciTech Connect

    Koper, Marc T.M.; Schmidt, Thomas J.; Markovic, Nenad M.; Ross, Philip N.

    2001-03-01

    The occurrence of an S-shaped polarization curve in a simple model for the continuous electrochemical oxidation of CO on a platinum electrode is discussed. In the model, the S-shaped polarization curve is caused by the competitive Langmuir-Hinshelwood mechanism between surface-bonded CO and OH. The reaction is studied experimentally on single-crystal platinum rotating disk electrodes in perchloric and sulfuric acid solution, and it is shown that the voltammetry is in good agreement with the model predictions. When studied under current-controlled conditions, a fast galvanodynamic scan indeed suggests the existence of the S-shaped polarization curve. At lower scan rates, however, irregularities and small-amplitude irregular fluctuations or oscillations in potential are observed. Very regular potential oscillations under current-controlled conditions are observed only on Pt(111) in sulfuric acid. The possible origin of these irregularities and oscillations is discussed in relation to the existing theories of electrochemical instabilities.

  6. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Levin, Eugene

    1993-01-01

    A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

  7. Theoretical studies of potential energy surfaces.

    SciTech Connect

    Harding, L. B.

    2006-01-01

    The goal of this program is to calculate accurate potential energy surfaces for both reactive and nonreactive systems. To do this the electronic Schroedinger equation must be solved. Our approach starts with multiconfiguration self-consistent field (MCSCF) reference wave functions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Dynamical electron correlation effects are included via multireference, singles and doubles configuration interaction (MRCI) calculations. With this approach, we are able to provide chemically useful predictions of the energetics for many systems. A second aspect of this program is the development of techniques to fit multi-dimensional potential surfaces to convenient, global, analytic functions that can then be used in dynamics calculations.

  8. The wind energy potential of western Greece

    SciTech Connect

    Katsoulis, B.D.; Metaxas, D.A. )

    1992-12-01

    In this study wind data were used to determine the monthly and annual variations of the wind at 13 meterological stations in western Greece. An analysis of the available wind data for the Ionian Sea islands and the western coasts of Greece is carried out to ascertain its potential for wind energy development. The effect of the limited number of daily observations available on the accuracy of the mean wind speed and annual wind energy estimates is ascertained. The wind speed and direction distributions are represented with Weibull functions. Besides, a mass-consistent numerical mesoscale model was used to give an overview of the wind prospecting and siting problem, and an example of its use for Corfu (Kerkira), an island in the Ionian Sea, is given. The comparison of the accuracy of the stimulation results versus measured wind at an available site is quite encouraging even though it cannot be conclusive since only one station is available.

  9. Theoretical studies of potential energy surfaces

    SciTech Connect

    Harding, L.B.

    1993-12-01

    The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

  10. Langevin power curve analysis for numerical wind energy converter models with new insights on high frequency power performance

    NASA Astrophysics Data System (ADS)

    Mücke, Tanja A.; Wächter, Matthias; Milan, Patrick; Peinke, Joachim

    2015-11-01

    Based on the Langevin equation it has been proposed to obtain power curves for wind turbines from high frequency data of wind speed measurements u(t) and power output P (t). The two parts of the Langevin approach, power curve and drift field, give a comprehensive description of the conversion dynamic over the whole operating range of the wind turbine. The method deals with high frequent data instead of 10 min means. It is therefore possible to gain a reliable power curve already from a small amount of data per wind speed. Furthermore, the method is able to visualize multiple fixed points, which is e.g. characteristic for the transition from partial to full load or in case the conversion process deviates from the standard procedures. In order to gain a deeper knowledge it is essential that the method works not only for measured data but also for numerical wind turbine models and synthetic wind fields. Here, we characterize the dynamics of a detailed numerical wind turbine model and calculate the Langevin power curve for different data samplings. We show, how to get reliable results from synthetic data and verify the applicability of the method for field measurements with ultra-sonic, cup and Lidar measurements. The independence of the fixed points on site specific turbulence effects is also confirmed with the numerical model. Furthermore, we demonstrate the potential of the Langevin approach to detect failures in the conversion process and thus show the potential of the Langevin approach for a condition monitoring system.

  11. Proof of the averaged null energy condition in a classical curved spacetime using a null-projected quantum inequality

    NASA Astrophysics Data System (ADS)

    Kontou, Eleni-Alexandra; Olum, Ken D.

    2015-12-01

    Quantum inequalities are constraints on how negative the weighted average of the renormalized stress-energy tensor of a quantum field can be. A null-projected quantum inequality can be used to prove the averaged null energy condition, which would then rule out exotic phenomena such as wormholes and time machines. In this work we derive such an inequality for a massless minimally coupled scalar field, working to first order of the Riemann tensor and its derivatives. We then use this inequality to prove the averaged null energy condition on achronal geodesics in a curved background that obeys the null convergence condition.

  12. Frequency curves

    USGS Publications Warehouse

    Riggs, H.C.

    1968-01-01

    This manual describes graphical and mathematical procedures for preparing frequency curves from samples of hydrologic data. It also discusses the theory of frequency curves, compares advantages of graphical and mathematical fitting, suggests methods of describing graphically defined frequency curves analytically, and emphasizes the correct interpretations of a frequency curve.

  13. Potential of Active-Steering Bogie for Reducing Lateral Axle Load Caused at Worn Welded Joints of Outer Rail in Curved Track

    NASA Astrophysics Data System (ADS)

    Iizuka, Tatsuya; Tanifuji, Katsuya; Soma, Hitoshi

    This paper deals with the potential of an active-steering bogie to reduce the large lateral axle load that arises at worn welded joints of the outer rail in a curved track when high-speed trains pass. The shape of the worn joint, called lateral ‘angular bent’, is modeled on the basis of the measured irregularity shape of actual joints. Then, numerical simulation of running on a curved track is carried out for a two-axle bogie vehicle to compare an active-steering bogie and a conventional nonsteering bogie. The behavior of the vehicle negotiating the curve is evaluated from the viewpoints of decreasing the peak value of lateral axle load within the allowance limit and maintaining the running stability. To satisfy the requirements, wheelset-supporting parameters and feedback gains for active-steering are optimized on a curved section of 400 m radius by the Genetic Algorithm. On the basis of the optimized wheelset-supporting parameter values, additional sets of feedback gains, which are adjusted for the curves of different radii, are proposed. The numerical simulation shows that the operation speed of a vehicle with active-steering bogies having the optimized parameter values has the potential to be raised to the possible speed for tilting trains while satisfying the criterion of riding comfort.

  14. Assessment of wind energy potential in Poland

    NASA Astrophysics Data System (ADS)

    Starosta, Katarzyna; Linkowska, Joanna; Mazur, Andrzej

    2014-05-01

    The aim of the presentation is to show the suitability of using numerical model wind speed forecasts for the wind power industry applications in Poland. In accordance with the guidelines of the European Union, the consumption of wind energy in Poland is rapidly increasing. According to the report of Energy Regulatory Office from 30 March 2013, the installed capacity of wind power in Poland was 2807MW from 765 wind power stations. Wind energy is strongly dependent on the meteorological conditions. Based on the climatological wind speed data, potential energy zones within the area of Poland have been developed (H. Lorenc). They are the first criterion for assessing the location of the wind farm. However, for exact monitoring of a given wind farm location the prognostic data from numerical model forecasts are necessary. For the practical interpretation and further post-processing, the verification of the model data is very important. Polish Institute Meteorology and Water Management - National Research Institute (IMWM-NRI) runs an operational model COSMO (Consortium for Small-scale Modelling, version 4.8) using two nested domains at horizontal resolutions of 7 km and 2.8 km. The model produces 36 hour and 78 hour forecasts from 00 UTC, for 2.8 km and 7 km domain resolutions respectively. Numerical forecasts were compared with the observation of 60 SYNOP and 3 TEMP stations in Poland, using VERSUS2 (Unified System Verification Survey 2) and R package. For every zone the set of statistical indices (ME, MAE, RMSE) was calculated. Forecast errors for aerological profiles are shown for Polish TEMP stations at Wrocław, Legionowo and Łeba. The current studies are connected with a topic of the COST ES1002 WIRE-Weather Intelligence for Renewable Energies.

  15. Energy potential of sugarcane and sweet sorghum

    SciTech Connect

    Elawad, S.H.; Gascho, G.J.; Shih, S.F.

    1980-01-01

    The potential of sugarcane and sweet sorghum as raw materials for the production of ethanol and petrochemical substitutes is discussed. Both crops belong to the grass family and are classified as C/sub 4/ malateformers which have the highest rate of photosynthesis among terrestrial plants. Large amounts of biomass are required to supply a significant fraction of US energy consumption. Biomass production could be substantially increased by including tops and leaves, adopting narrow row spacing and improving cultural practices. This presents challenges for cultivating, harvesting, and hauling the biomass to processing centers. Large plants and heavy capital investment are essential for energy production. Ethanol and ammonia are the most promising candidates of a biomass program. If sugarcane were to be used for biomass production, breeding programs should be directed for more fermentable sugars and fiber. Energy research on sweet sorghum should be done with syrup varieties. Sweet sorghum needs to be incorporated with other crops because of its short growing season. The disposal of stillage from an extensive ethanol industry may pose environmental problems.

  16. Marginal abatement cost curve for NOx incorporating controls, renewable electricity, energy efficiency and fuel switching

    EPA Science Inventory

    A marginal abatement cost curve (MACC) traces out the relationship between the quantity of pollution abated and the marginal cost of abating each additional unit. In the context of air quality management, MACCs typically are developed by sorting end-of-pipe controls by their resp...

  17. Induced Seismicity Potential of Energy Technologies

    NASA Astrophysics Data System (ADS)

    Hitzman, Murray

    2013-03-01

    Earthquakes attributable to human activities-``induced seismic events''-have received heightened public attention in the United States over the past several years. Upon request from the U.S. Congress and the Department of Energy, the National Research Council was asked to assemble a committee of experts to examine the scale, scope, and consequences of seismicity induced during fluid injection and withdrawal associated with geothermal energy development, oil and gas development, and carbon capture and storage (CCS). The committee's report, publicly released in June 2012, indicates that induced seismicity associated with fluid injection or withdrawal is caused in most cases by change in pore fluid pressure and/or change in stress in the subsurface in the presence of faults with specific properties and orientations and a critical state of stress in the rocks. The factor that appears to have the most direct consequence in regard to induced seismicity is the net fluid balance (total balance of fluid introduced into or removed from the subsurface). Energy technology projects that are designed to maintain a balance between the amount of fluid being injected and withdrawn, such as most oil and gas development projects, appear to produce fewer seismic events than projects that do not maintain fluid balance. Major findings from the study include: (1) as presently implemented, the process of hydraulic fracturing for shale gas recovery does not pose a high risk for inducing felt seismic events; (2) injection for disposal of waste water derived from energy technologies does pose some risk for induced seismicity, but very few events have been documented over the past several decades relative to the large number of disposal wells in operation; and (3) CCS, due to the large net volumes of injected fluids suggested for future large-scale carbon storage projects, may have potential for inducing larger seismic events.

  18. POTENTIAL USE, LIMITATIONS, AND RESEARCH NEEDS FOR DURATION CURVES FOR EVALUATING THE EFFECTIVENESS OF LAND MANAGEMENT PRACTICES

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Evaluations of changes in watershed behavior due to the implementation of land management practices are difficult because of scanty data, subtle watershed responses, and nonuniform responses through the range of stream flows. Duration curves (DCs), which are plots of percent of time that a flow, co...

  19. Certification and the potential energy landscape

    SciTech Connect

    Mehta, Dhagash; Hauenstein, Jonathan D.; Wales, David J.

    2014-06-14

    Typically, there is no guarantee that a numerical approximation obtained using standard nonlinear equation solvers is indeed an actual solution, meaning that it lies in the quadratic convergence basin. Instead, it may lie only in the linear convergence basin, or even in a chaotic region, and hence not converge to the corresponding stationary point when further optimization is attempted. In some cases, these non-solutions could be misleading. Proving that a numerical approximation will quadratically converge to a stationary point is termed certification. In this report, we provide details of how Smale's α-theory can be used to certify numerically obtained stationary points of a potential energy landscape, providing a mathematical proof that the numerical approximation does indeed correspond to an actual stationary point, independent of the precision employed.

  20. Molecular Multipole Potential Energy Functions for Water.

    PubMed

    Tan, Ming-Liang; Tran, Kelly N; Pickard, Frank C; Simmonett, Andrew C; Brooks, Bernard R; Ichiye, Toshiko

    2016-03-01

    Water is the most common liquid on this planet, with many unique properties that make it essential for life as we know it. These properties must arise from features in the charge distribution of a water molecule, so it is essential to capture these features in potential energy functions for water to reproduce its liquid state properties in computer simulations. Recently, models that utilize a multipole expansion located on a single site in the water molecule, or "molecular multipole models", have been shown to rival and even surpass site models with up to five sites in reproducing both the electrostatic potential around a molecule and a variety of liquid state properties in simulations. However, despite decades of work using multipoles, confusion still remains about how to truncate the multipole expansions efficiently and accurately. This is particularly important when using molecular multipole expansions to describe water molecules in the liquid state, where the short-range interactions must be accurate, because the higher order multipoles of a water molecule are large. Here, truncation schemes designed for a recent efficient algorithm for multipoles in molecular dynamics simulations are assessed for how well they reproduce results for a simple three-site model of water when the multipole moments and Lennard-Jones parameters of that model are used. In addition, the multipole analysis indicates that site models that do not account for out-of-plane electron density overestimate the stability of a non-hydrogen-bonded conformation, leading to serious consequences for the simulated liquid. PMID:26562223

  1. Energy resource potential of natural gas hydrates

    USGS Publications Warehouse

    Collett, T.S.

    2002-01-01

    The discovery of large gas hydrate accumulations in terrestrial permafrost regions of the Arctic and beneath the sea along the outer continental margins of the world's oceans has heightened interest in gas hydrates as a possible energy resource. However, significant to potentially insurmountable technical issues must be resolved before gas hydrates can be considered a viable option for affordable supplies of natural gas. The combined information from Arctic gas hydrate studies shows that, in permafrost regions, gas hydrates may exist at subsurface depths ranging from about 130 to 2000 m. The presence of gas hydrates in offshore continental margins has been inferred mainly from anomalous seismic reflectors, known as bottom-simulating reflectors, that have been mapped at depths below the sea floor ranging from about 100 to 1100 m. Current estimates of the amount of gas in the world's marine and permafrost gas hydrate accumulations are in rough accord at about 20,000 trillion m3. Disagreements over fundamental issues such as the volume of gas stored within delineated gas hydrate accumulations and the concentration of gas hydrates within hydrate-bearing strata have demonstrated that we know little about gas hydrates. Recently, however, several countries, including Japan, India, and the United States, have launched ambitious national projects to further examine the resource potential of gas hydrates. These projects may help answer key questions dealing with the properties of gas hydrate reservoirs, the design of production systems, and, most important, the costs and economics of gas hydrate production.

  2. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1988-01-01

    The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

  3. An ab initio method for locating potential energy minima

    SciTech Connect

    Bock, Nicolas; Peery, Travis; Venneri, Giulia; Chisolm, Eric; Wallace, Duane; Lizarraga, Raquel; Holmstrom, Erik

    2009-01-01

    We study the potential energy landscape underlying the motion of monatomic liquids by quenching from random initial configurations (stochastic configurations) to the nearest local minimum of the potential energy. We show that this procedure reveals the underlying potential energy surface directly. This is in contrast to the common technique of quenching from a molecular dynamics trajectory which does not allow a direct view of the underlying potential energy surface, but needs to be corrected for thermodynamic weighting factors.

  4. Electronic states and potential energy surfaces of rhodium carbide (RhC)

    NASA Astrophysics Data System (ADS)

    Tan, Hang; Liao, Muzhen; Balasubramanian, K.

    1997-12-01

    Potential energy curves and spectroscopic constants of 23 electronic states of the rhodium carbide (RhC) have been studied using the complete-active-space multi-configuration self-consistent field (CASMCSCF) followed by first-order configuration interaction (FOCI) calculations. Multi-reference singles + doubles configuration interaction (MRSDCI) were used to determine the properties of low-lying electronic states. The nature of chemical bond formation in different states is discussed in terms of their wave function and Mulliken populations.

  5. ASSESSMENT OF ENERGY RECOVERY POTENTIAL OF INDUSTRIAL COMBUSTION EQUIPMENT

    EPA Science Inventory

    An assessment was conducted to evaluate the waste heat content and energy recovery potential of flue gases from 30 industrial combustion devices. Pollution controls on nine of the devices were evaluated to estimate energy requirements and particulate reduction; energy requirement...

  6. Determination of Multidimensional Intermolecular Potential Energy Surfaces

    NASA Astrophysics Data System (ADS)

    Cohen, Ronald Carl

    High resolution spectroscopy of the low frequency van der Waals vibrations (also referred to as Vibration -Rotation-Tunneling (VRT) spectroscopy) in weakly bound complexes provides the means to probe intermolecular forces with unprecedented detail and precision. We present an overview of the experimental information on intermolecular forces and intermolecular dynamics which has been obtained by far infrared VRT spectroscopy of 18 complexes. We then turn to a detailed examination of the Ar-H_2O complex, a simple prototype for the study of intermolecular forces. The measurement and analysis of 9 VRT bands is described. These data are first used to obtain a qualitative description of the intermolecular potential energy surface (IPS). A new simple and efficient method for calculating the eigenvalues of the multidimensional intermolecular dynamics on the IPS has been developed. This algorithm (an adaptation of the Collocation Method) was then used in a direct fit to obtain an accurate and detailed description of the intermolecular forces acting within the Ar-H_2O complex.

  7. Transportation Energy Use and Conservation Potential

    ERIC Educational Resources Information Center

    Hirst, Eric

    1973-01-01

    Analyzes transportation energy consumption and energy intensiveness for inter-city freight and passenger traffic and urban passenger traffic with the definition of energy intensiveness as Btu per ton-mile or per passenger-mile. Indicates that public education is one of three ways to achieve the goals of energy conservation. (CC)

  8. Full empirical potential curves for the X(1)Σ(+) and A(1)Π states of CH(+) from a direct-potential-fit analysis.

    PubMed

    Cho, Young-Sang; Le Roy, Robert J

    2016-01-14

    All available "conventional" absorption/emission spectroscopic data have been combined with photodissociation data and translational spectroscopy data in a global analysis that yields analytic potential energy and Born-Oppenheimer breakdown functions for the X(1)Σ(+) and A(1)Π states of CH(+) and its isotopologues that reproduce all of the data (on average) within their assigned uncertainties. For the ground X(1)Σ(+) state, this fully quantum mechanical "Direct-Potential-Fit" analysis yielded an improved empirical well depth of e = 34 362.8(3) cm(-1) and equilibrium bond length of re = 1.128 462 5 (58) Å. For the A(1)Π state, the resulting well depth and equilibrium bond length are e = 10 303.7(3) cm(-1) and re = 1.235 896 (14) Å, while the electronic isotope shift from the hydride to the deuteride is ΔTe = - 5.99(±0.08) cm(-1). PMID:26772575

  9. POTHMF: A program for computing potential curves and matrix elements of the coupled adiabatic radial equations for a hydrogen-like atom in a homogeneous magnetic field

    NASA Astrophysics Data System (ADS)

    Chuluunbaatar, O.; Gusev, A. A.; Gerdt, V. P.; Rostovtsev, V. A.; Vinitsky, S. I.; Abrashkevich, A. G.; Kaschiev, M. S.; Serov, V. V.

    2008-02-01

    A FORTRAN 77 program is presented which calculates with the relative machine precision potential curves and matrix elements of the coupled adiabatic radial equations for a hydrogen-like atom in a homogeneous magnetic field. The potential curves are eigenvalues corresponding to the angular oblate spheroidal functions that compose adiabatic basis which depends on the radial variable as a parameter. The matrix elements of radial coupling are integrals in angular variables of the following two types: product of angular functions and the first derivative of angular functions in parameter, and product of the first derivatives of angular functions in parameter, respectively. The program calculates also the angular part of the dipole transition matrix elements (in the length form) expressed as integrals in angular variables involving product of a dipole operator and angular functions. Moreover, the program calculates asymptotic regular and irregular matrix solutions of the coupled adiabatic radial equations at the end of interval in radial variable needed for solving a multi-channel scattering problem by the generalized R-matrix method. Potential curves and radial matrix elements computed by the POTHMF program can be used for solving the bound state and multi-channel scattering problems. As a test desk, the program is applied to the calculation of the energy values, a short-range reaction matrix and corresponding wave functions with the help of the KANTBP program. Benchmark calculations for the known photoionization cross-sections are presented. Program summaryProgram title:POTHMF Catalogue identifier:AEAA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAA_v1_0.html Program obtainable from:CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.:8123 No. of bytes in distributed program, including test data

  10. Magnetic susceptibility curves of a nanoparticle assembly, I: Theoretical model and analytical expressions for a single magnetic anisotropy energy

    NASA Astrophysics Data System (ADS)

    Tournus, F.; Bonet, E.

    2011-05-01

    We study a model system made of non-interacting monodomain ferromagnetic nanoparticles, considered as macrospins, with a randomly oriented uniaxial magnetic anisotropy. We derive a simple differential equation governing the magnetic moment evolution in an experimental magnetic susceptibility measurement, at low field and as a function of temperature, following the well-known Zero-Field Cooled/Field Cooled (ZFC/FC) protocol. Exact and approximate analytical solutions are obtained, together for the ZFC curve and the FC curve. The notion of blocking temperature is discussed and the influence of various parameters on the curves is investigated. A crossover temperature is defined and a comparison is made between our progressive crossover model (PCM) and the crude "two states" or abrupt transition model (ATM), where the particles are assumed to be either fully blocked or purely superparamagnetic. We consider here the case of a single magnetic anisotropy energy (MAE), which is a prerequisite before considering the more realistic and experimentally relevant case of an assembly of particles with a MAE distribution (cf. part II that follows).

  11. The effects of non-cardioid directivity on incidence angle estimation using the polar energy time curve.

    PubMed

    Esplin, J James; Anderson, Brian E; Leishman, Timothy W; Thornock, Brian T

    2011-10-01

    Assessment of desirable reflections and control of undesirable reflections in rooms are best accomplished if the reflecting surfaces are properly localized. Several measurement techniques exist to identify the incident direction of reflected sound, including the useful polar energy time curve (Polar ETC), which requires six cardioid impulse response measurements along the Cartesian axes. The purpose of this investigation is to quantify the incidence angle estimation error introduced into the Polar ETC by non-cardioid microphone directivities. The results demonstrate that errors may be minimized with a cardioid-family microphone possessing a certain range of directivities and by maximizing the measurement signal-to-noise ratio. PMID:21974499

  12. Undulations in potential curves analyzed using the Fermi model: LiH, LiHe, LiNe, and H2 examples

    NASA Astrophysics Data System (ADS)

    Dickinson, A. S.; Gadéa, F. X.

    2002-05-01

    The interaction of a Rydberg electron with a ground-state atom is modeled using the Fermi approximation to obtain long-range potentials for various excited diatomic molecules. Particular attention is paid to cases of degenerate and near-degenerate atomic Rydberg levels. Extensive comparisons are performed with recent ab initio calculations for 1Σ+ and 3Σ+ states of LiH and H2, also 2Σ+ states of LiHe, for up to the ninth state of a specified symmetry. Results for LiNe are also discussed. Overall, good qualitative and in some cases quantitative agreement is found. For isolated states, the undulations in the potentials clearly reflect the nodal pattern of the Rydberg state involved and the magnitude is fixed in the Fermi approach by the electron-ground-state atom scattering length. When several states are close in energy, in the Fermi model because of the factorizable nature of the interaction, only a single nonzero potential emerges from the remaining flat manifold. Such behavior explains, for example, the presence of high barriers at large distances seen in ab initio calculations for the 1,3Σ+g,u n=3 states of molecular hydrogen. For the systems involving H the Fermi results are generally better for the weaker, triplet, interactions than the singlets. In the case of near-degenerate levels the weaker interactions are normally described better than the stronger interaction, where avoided crossings (not included in this simple model) may be important. In LiHe, where the interactions are weaker, generally for separations larger than about 10a0 the Fermi model obtains barrier positions within 1a0 and maxima within 10 cm-1. For LiNe, because of the very small scattering length for electrons in neon, largely qualitative results are obtained. The Fermi model is also shown to yield a physically sound diabatic approach for excited states of diatomic molecules, allowing for a deeper understanding of the unusual shapes of the adiabatic curves. Limitations of the Fermi

  13. A discussion of the dispersion curve of energy excitations in liquid 4He

    NASA Astrophysics Data System (ADS)

    Bogoyavlenskii, I. V.; Puchkov, A. V.; Skomorokhov, A. N.; Karnatsevich, L. V.

    2004-10-01

    An investigation of the dispersion of excitations in a quantum liquid, superfluid 4He, is carried out. An attempt is made to systematize the published experimental data that indicate a substantially different nature of excitations with wave vectors corresponding to different parts of the dispersion curve of liquid 4He. Neutron spectroscopy data are analyzed in relation to a certain physical hypothesis concerning the formation of such a spectrum, and it is found that the majority of the known experimental facts can be explained in framework of that hypothesis. Particular attention is paid to a comparison of the experimental data obtained on the DIN-2PI time-of-flight spectrometer (at the IBR-2 Reactor, Dubna) with the results obtained at foreign research centers.

  14. Potential contribution of the wastewater sector to energy supply.

    PubMed

    Heubeck, S; de Vos, R M; Craggs, R

    2011-01-01

    The biological treatment of wastewater could yield high energy fuels such as methane and alcohols, however most conventional treatment systems do not recover this energy potential. with a simple model of the energy yields of various wastewater treatment technologies it is possible to demonstrate how minor shifts in technology selection can lead the industry from being identified as predominantly energy intensive, to being recognised as a source of energy resources. The future potential energy yield is estimated by applying energy yield factors to alternative use scenarios of the same wastewater loads. The method for identifying the energy potential of wastewater was demonstrated for the New Zealand wastewater sector, but can equally be applied to other countries or regions. The model suggests that by using technologies that maximise the recovery of energy from wastewater, the potential energy yield from this sector would be substantially increased (six fold for New Zealand). PMID:21866779

  15. A MAPLE Package for Energy-Momentum Tensor Assessment in Curved Space-Time

    SciTech Connect

    Murariu, Gabriel; Praisler, Mirela

    2010-01-21

    One of the most interesting problem which remain unsolved, since the birth of the General Theory of Relativity (GR), is the energy-momentum localization. All our reflections are within the Lagrange formalism of the field theory. The concept of the energy-momentum tensor for gravitational interactions has a long history. To find a generally accepted expression, there have been different attempts. This paper is dedicated to the investigation of the energy-momentum problem in the theory of General Relativity. We use Einstein [1], Landau-Lifshitz [2], Bergmann-Thomson [3] and Moller's [4] prescriptions to evaluate energy-momentum distribution. In order to cover the huge volume of computation and, bearing in mind to make a general approaching for different space-time configurations, a MAPLE application to succeed in studying the energy momentum tensor was built. In the second part of the paper for two space-time configuration, the comparative results were presented.

  16. Anodic Polarization Curves Revisited

    ERIC Educational Resources Information Center

    Liu, Yue; Drew, Michael G. B.; Liu, Ying; Liu, Lin

    2013-01-01

    An experiment published in this "Journal" has been revisited and it is found that the curve pattern of the anodic polarization curve for iron repeats itself successively when the potential scan is repeated. It is surprising that this observation has not been reported previously in the literature because it immediately brings into…

  17. Quark-novae Occurring in Massive Binaries : A Universal Energy Source in Superluminous Supernovae with Double-peaked Light Curves

    NASA Astrophysics Data System (ADS)

    Ouyed, Rachid; Leahy, Denis; Koning, Nico

    2016-02-01

    A quark-nova (QN; the sudden transition from a neutron star into a quark star), which occurs in the second common envelope (CE) phase of a massive binary, gives excellent fits to superluminous, hydrogen-poor, supernovae (SLSNe) with double-peaked light curves, including DES13S2cmm, SN 2006oz, and LSQ14bdq (http://www.quarknova.ca/LCGallery.html). In our model, the H envelope of the less massive companion is ejected during the first CE phase, while the QN occurs deep inside the second, He-rich, CE phase after the CE has expanded in size to a radius of a few tens to a few thousands of solar radii; this yields the first peak in our model. The ensuing merging of the quark star with the CO core leads to black hole formation and accretion, explaining the second long-lasting peak. We study a sample of eight SLSNe Ic with double-humped light curves. Our model provides good fits to all of these, with a universal explosive energy of 2 × 1052 erg (which is the kinetic energy of the QN ejecta) for the first hump. The late-time emissions seen in iPTF13ehe and LSQ14bdq are fit with a shock interaction between the outgoing He-rich (i.e., second) CE and the previously ejected H-rich (i.e., first) CE.

  18. Extension of an exponential light-curve gamma-ray burst pulse model across energy bands

    NASA Astrophysics Data System (ADS)

    Nemiroff, Robert J.

    2012-01-01

    A simple mathematical model of gamma-ray burst(GRB) pulses in time, suggested by Norris et al., is extended across energy. For a class of isolated pulses, two fit parameters appear to be effectively independent of energy. Specifically, statistical fits indicate that pulse amplitude A and pulse width τ are energy dependent, while pulse start time and pulse shape are effectively energy independent. These results bolster the pulse start and pulse scale conjectures of Nemiroff and add a new pulse shape conjecture which states that a class of pulses all have the same shape. The simple resulting pulse counts model is P(t, E) =A(E) exp[ -t/τ(E) -τ(E)/t], where t is the time since the start of the pulse. This pulse model is found to be an acceptable statistical fit to many of the fluent separable Burst and Transient Source Experiment (BATSE) pulses listed by Norris et al. Even without theoretical interpretation, this cross-energy extension may be immediately useful for fitting prompt emission from GRB pulses across energy channels with a minimal number of free parameters.

  19. The Potential Energy of an Autoencoder.

    PubMed

    Kamyshanska, Hanna; Memisevic, Roland

    2015-06-01

    Autoencoders are popular feature learning models, that are conceptually simple, easy to train and allow for efficient inference. Recent work has shown how certain autoencoders can be associated with an energy landscape, akin to negative log-probability in a probabilistic model, which measures how well the autoencoder can represent regions in the input space. The energy landscape has been commonly inferred heuristically, by using a training criterion that relates the autoencoder to a probabilistic model such as a Restricted Boltzmann Machine (RBM). In this paper we show how most common autoencoders are naturally associated with an energy function, independent of the training procedure, and that the energy landscape can be inferred analytically by integrating the reconstruction function of the autoencoder. For autoencoders with sigmoid hidden units, the energy function is identical to the free energy of an RBM, which helps shed light onto the relationship between these two types of model. We also show that the autoencoder energy function allows us to explain common regularization procedures, such as contractive training, from the perspective of dynamical systems. As a practical application of the energy function, a generative classifier based on class-specific autoencoders is presented. PMID:26357347

  20. Energy conservation potential of surface modification technologies

    SciTech Connect

    Le, H.K.; Horne, D.M.; Silberglitt, R.S.

    1985-09-01

    This report assesses the energy conservation impact of surface modification technologies on the metalworking industries. The energy conservation impact of surface modification technologies on the metalworking industries is assessed by estimating their friction and wear tribological sinks and the subsequent reduction in these sinks when surface modified tools are used. Ion implantation, coatings, and laser and electron beam surface modifications are considered.

  1. HIGH ENERGY PHYSICS POTENTIAL AT MUON COLLIDERS

    SciTech Connect

    PARSA,Z.

    2000-04-07

    In this paper, high energy physics possibilities and future colliders are discussed. The {mu}{sup +} {mu}{sup {minus}} collider and experiments with high intensity muon beams as the stepping phase towards building Higher Energy Muon Colliders (HEMC) are briefly reviewed and encouraged.

  2. Energy in America: Progress and Potential.

    ERIC Educational Resources Information Center

    American Petroleum Inst., Washington, DC.

    An overview of America's energy situation is presented with emphasis on recent progress, the risk of depending upon foreign oil, and policy choices. Section one reviews the energy problems of the 1970s, issues of the 1980s, concerns for the future, and choices that if made today could alleviate future problems. Section two examines past problems,…

  3. On the Hamiltonian and energy operators in a curved spacetime, especially for a Dirac particle

    NASA Astrophysics Data System (ADS)

    Arminjon, Mayeul

    2015-07-01

    The definition of the Hamiltonian operator H for a general wave equation in a general spacetime is discussed. We recall that H depends on the coordinate system merely through the corresponding reference frame. When the wave equation involves a gauge choice and the gauge change is time-dependent, H asan operator depends on the gauge choice. This dependence extends to the energy operator E, which is the Hermitian part of H. We distinguish between this ambiguity issue of E and the one that occurs due to a mere change of the “representation” (e.g. transforming the Dirac wave function from the “Dirac representation” to a “Foldy-Wouthuy senre presentation”). We also assert that the energy operator ought to be well defined in a given reference frame at a given time, e.g. by comparing the situation for this operator with the main features of the energy for a classical Hamiltonian particle.

  4. Numerical determination of the interfacial energy and nucleation barrier of curved solid-liquid interfaces in binary systems

    NASA Astrophysics Data System (ADS)

    Kundin, Julia; Choudhary, Muhammad Ajmal

    2016-07-01

    The phase-field crystal (PFC) technique is a widely used approach for modeling crystal growth phenomena with atomistic resolution on mesoscopic time scales. We use a two-dimensional PFC model for a binary system based on the work of Elder et al. [Phys. Rev. B 75, 064107 (2007), 10.1103/PhysRevB.75.064107] to study the effect of the curved, diffuse solid-liquid interface on the interfacial energy as well as the nucleation barrier. The calculation of the interfacial energy and the nucleation barrier certainly depends on the proper definition of the solid-liquid dividing surface and the corresponding nucleus size. We define the position of the sharp interface at which the interfacial energy is to be evaluated by using the concept of equimolar dividing surface (re) and the minimization of the interfacial energy (rs). The comparison of the results based on both radii shows that the difference re-rs is always positive and has a limit for large cluster sizes which is comparable to the Tolman length. Furthermore, we found the real nucleation barrier for small cluster sizes, which is defined as a function of the radius rs, and compared it with the classical nucleation theory. The simulation results also show that the extracted interfacial energy as function of both radii is independent of system size, and this dependence can be reasonably described by the nonclassical Tolman formula with a positive Tolman length.

  5. Stretching the inflaton potential with kinetic energy

    SciTech Connect

    Lidsey, James E.

    2007-08-15

    Inflation near a maximum of the potential is studied when nonlocal derivative operators are included in the inflaton Lagrangian. Such terms can impose additional sources of friction on the field. For an arbitrary spacetime geometry, these effects can be quantified in terms of a local field theory with a potential whose curvature around the turning point is strongly suppressed. This implies that a prolonged phase of slow-roll inflation can be achieved with potentials that are otherwise too steep to drive quasiexponential expansion. We illustrate this mechanism within the context of p-adic string theory.

  6. Energy functions for rubber from microscopic potentials

    NASA Astrophysics Data System (ADS)

    Johal, A. S.; Dunstan, D. J.

    2007-04-01

    The finite deformation theory of rubber and related materials is based on energy functions that describe the macroscopic response of these materials under deformation. Energy functions and elastic constants are here derived from a simple microscopic (ball-and-spring) model. Exact uniaxial force-extension relationships are given for Hooke's Law and for the thermodynamic entropy-based microscopic model using the Gaussian and the inverse Langevin statistical approximations. Methods are given for finding the energy functions as expansions of tensor invariants of deformation, with exact solutions for functions that can be expressed as expansions in even powers of the extension. Comparison with experiment shows good agreement with the neo-Hookean energy function and we show how this derives directly from the simple Gaussian statistical model with a small modification.

  7. Analytical investigation of curved steel girder behaviour

    NASA Astrophysics Data System (ADS)

    Simpson, Michael Donald

    finite element method. The method is then extended to study the behaviour of a number of curved girders for which no experimental data exists. The influence of assumptions on the elastic stability behaviour of a curved beam is also examined by first formulating the total potential energy equation using a nonlinear strain definition. Then, the characteristic buckling equations are determined using the second variation of the total potential energy equation. Conclusion and recommendations are documented regarding the bifurcation and ultimate strength characteristics of curved girders. The finite element method is evaluated and as a tool for assessing curved girder and curved bridge behaviour.

  8. Mechanics of Curved Folds

    NASA Astrophysics Data System (ADS)

    Dias, Marcelo A.; Santangelo, Christian D.

    2011-03-01

    Despite an almost two thousand year history, origami, the art of folding paper, remains a challenge both artistically and scientifically. Traditionally, origami is practiced by folding along straight creases. A whole new set of shapes can be explored, however, if, instead of straight creases, one folds along arbitrary curves. We present a mechanical model for curved fold origami in which the energy of a plastically-deformed crease is balanced by the bending energy of developable regions on either side of the crease. Though geometry requires that a sheet buckle when folded along a closed curve, its shape depends on the elasticity of the sheet. NSF DMR-0846582.

  9. Energy Savings Potential and Research & Development Opportunities for Commercial Refrigeration

    SciTech Connect

    none,

    2009-09-01

    This study documents the energy consumption of commercial refrigeration equipment (CRE) in the U.S. and evaluated the energy savings potential of various technologies and energy efficiency measures that could be applied to such equipment. The study provided an overview of CRE applications, assessed the energy-savings potential of CRE in the U.S., outline key barriers to adoption of energy-savings technologies, and recommended opportunities for advanced energy saving technology research. The study was modeled after an earlier 1996 report by Arthur D. Little, Inc., and updated key information, examined more equipment types, and outlined long-term research and development opportunities.

  10. Potential Energy Sources Pose Mining Problem

    ERIC Educational Resources Information Center

    Chemical and Engineering News, 1974

    1974-01-01

    Summarizes the discussions of a Division of Industrial and Engineering Chemistry symposium on solids handling for synthetic fuels production. Included is a description of technical difficulties with the use of coal seams and deposits of oil shale and oil sand as potential sources of fuel. (CC)