... Ab initio Energies Calculated Using 3 ... of the Transition States (TS ... Descriptors : *TRANSITIONS, *MOLECULES, COMPUTATIONS, COMPARISON ...

... moment has been cancelled a priori for the electronic transition as a function of R(CC), using ab initio quantum chemical techniques including state ...

... Kinetics of the Reactions of ... Descriptors : *REACTION KINETICS, *ENTHALPY, TRANSITIONS, HYDROXYL RADICALS, METHANES ...

... Rydberg I 'Flu state. Demoulin and Jungen (1974) used an ab initio quantum chemical approach, but only at the SCF level ...

Examples of transition metal complexes containing dihydrogen ligands are investigated using ab initio electronic structure calculations employing effective core potentials. Calculated geometrical structures and relative energies of various forms of WL(sub...

-body mul- tipartitioning perturbation theory MPPT ,9 which seems to be more adequate for the description. Ab initio finite-field MPPT transition dipole moment functions obtained with the two atomic basis ( em PSZ ) and KN--Ref. 7 ( em KN ); b ab initio calculated in the present work FF-MPPT, ...

The temperature-dependent mass diffusion coefficient is computed using transition state theory. Ab initio supercell phonon calculations of the entire system provide the attempt frequency, the activation enthalpy, and the activation entropy as a function o...

Formalisms suitable for calculating the rate of electron exchange between transition metal complexes in aqueous solution are reviewed and implemented in conjunction with ab initio quantum chemical calculations which provide crucial off-diagonal Hamiltonia...

An ab initio model is developed for the potentials in ionic molecular solids in which the electron covalenc within the molecular ions substantially affects the interionic interactions. By treating the intermolecular and intramolecular interactions on the ...

Ab initio calculations have been carried out on the first- and second-row transition-metal mono- and

A global search for possible LiF cluster structures is performed up to (LiF)(8). The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to determine the energy barriers for the transitions among these structures, for the cluster (LiF)(4), ...

The electric dipole transition moment has been cancelled a priori for the electronic transition as a function of R(C-C), using ab initio quantum chemical techniques including state averaged, complete active space MCSCF and multireference CI. The transitio...

... Abstract : Ab initio quantum chemical simulations were coupled with variational transition state theory in estimating rate constants for the H + C3H3 ...

... are revealing how this transition is initiated ... CHARMM runs in parallel on the Compaq, SGI ... Empirical force field development used ab initio data that ...

Using experimental polarizability matrix elements of CO2 and ab initio results in the literature for the quadrupole transition matrix elements for O2, ...

... a transition metal, A is mostly a IIIA or IVA element of periodic table, and X ... the M2AlC formula to address the influence of the M elements (Y, Zr ...

Aug 17, 2010 ... Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available ...

... The structures of the entrance channel transition states show the four-body intermediates ... Campus Box 427 Boulder, CO 80309-0427 ...

Multiconfiguration relativistic Dirac-Fock calculations of KLL Auger energies are reported for neon, argon, uranium, and americium. These selected examples demonstrate the feasibility of this method to calculate completely ab initio, in intermediate coupling, Auger transition energies with a precision of a few eV. Comparison of our ...

We perform ab initio molecular dynamics simulations to study the dissociation of NaCl in water. The potential of mean force (PMF) between the two ions is determined using the constrained-force method. The simulation windows corresponding to the contact and solvent-separated minima, and the transition state in between, are further ...

The high-pressure induced phase transformation from the zinc blende to rocksalt structure in SiC has been studied by the ab initio molecular dynamics method. The simulations showed that SiC passes through a tetragonal intermediate state before transforming to a monoclinic phase at 160�GPa. The mechanism for this phase transformation agrees well with ...

Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S interaction mixing amplitude Mhf for the 6s-7s transition in atomic cesium. The ab initio result Mhf 0 lev- els F and F of 6s and 7s states in cesium can be repre- sented as AM1 M F F Mhf . The first term

... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...

The reaction of methyl radicals with hydrogen atoms is studied with a combination of ab initio quantum chemistry, variational transition state theory, and classical trajectory simulations. The interaction between the two radicals, including the umbrella m...

The possible role of electronic structure on observed phonon anomalies in high-temperature superconductivity transition-metal carbides is studied by means of accurate ab initio calculations of the conduction electron response function. From augmented-plan...

Research completed during the period 1 Feb. 1990 - 28 Feb. 1994 is summarized in the following included papers: 'Ab Initio Statistical Mechanics of Structural Phase Transition'; 'Ab Initio Molecular Dynamics: Analytically Continued Energy Functionals and Insights into Iterative Solutions'; ...

The methodology of nonempirical ab initio quantum mechanical calculations is reviewed as applied to the field of mineral surface chemistry and water-rock geochemical kinetics. The ab initio treatment of adsorption deals with the covalent forces between surface atoms and molecules either in solution or in the gas ...

Ab-initio calculations within the DFT and GGA have been carried out in an attempt to understand better which property sets the activity of transition metal sulfides (TMS) in the hydro-desulfurization reaction (HDS), a most important step in the refining o...

The g-Hartree method is adapted to the direct ab initio calculation of transition energies in atoms. For the elements He(Z=2), Li(Z=3), Be(Z=4), Ne(Z=10), Mg/Z=12) and Ar(Z=18) all ionization energies have been computed and found to agree with available e...

isomer. Ab initio calculations also were performed to aid in the spectral assignments for neopentyl, t which were based on extensive quantum-chemical calculations. Since there are approximately 170 stable in C5H11O2, rather than needing to rely on ab initio calculations to make predictions

Molecular orbital calculations on the nickel pentamer cluster were carried out using ab initio methods as well as density functional methods. The molecular orbital cluster approach using effective core potentials (ECP) was used for the ab initio calculati...

We present an ab initio quantum theory of the finite-temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods successfully describes the many-body features of the one electron spectra and the observed magnetic moments below and above the Curie ...

of the next element, number 21, or scandium, the orbital energies have reversed so that the 3d orbital has of Z, atomic number. In fact this explanation for the configuration of the scandium atom and most other at scandium then if #12;QUANTUM CHEMISTRY 99 TABLE I Table of configurations of first transition series Sc Ti V

Ab Initio electronic structure calculations using analytical energy derivative methods and automated potential energy surface walking techniques have been carried out on the tautomerization reaction path connecting formamide (F) H2N-CHO, through a transit...

... Title : Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties. ...

... from federally funded research, testing and training ... for Research Development Test and Evaluation ... COMPENDIUM OF AB INITIO CALCULATIONS ...

... Accession Number : ADA219907. Title : An Ab Initio Study of the Geometry and Rotational Barrier of 4- Phenylimidazole. ...

... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Calculations of the ...

... Title : Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. ...

... Title : AB Initio Quantum Chemical Investigations of Solubilities in Supercritical Solutions. Descriptive Note : Conference Paper,. ...

Ab initio theory is developed for radiative transitions between excited states of neon. Calculations of energies for even excited states J=1, J=2 supplement our previous calculations for J=1 odd excited states. Line strengths for transitions between J=1 odd and J=1,2 even states of Ne I are evaluated. A comparison ...

We report ab initio linear-response calculations of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting properties are calculated in detail at various pressures and the normal-pressure results are found to ...

... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...

We perform ab initio calculations of the frequency shift induced by a static electric field on the cesium clock hyperfine transition. The calculations are used to find the frequency shifts due to blackbody radiation. Our result [deltanu/E2=-2.26(2)x10(-10) Hz/(V/m)2] is in good agreement with early measurements and ...

We perform ab initio calculations of the frequency shift induced by a static electric field on the cesium clock hyperfine transition. The calculations are used to find the frequency shifts due to blackbody radiation. Our result [{delta}{nu}/E{sup 2}=-2.26(2)x10{sup -10} Hz/(V/m){sup 2}] is in good agreement with early measurements and ...

The high-pressure induced phase transformation from the zinc blende to rocksalt structure in SiC has been studied by ab initio molecular dynamics. The simulations show that SiC passes through tetragonal and then monoclinic intermediate states before finally forming the rock salt structure at 160 GPa. The mechanism for this phase transformation agrees well ...

LDA + DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the local densit...

Ab initio calculations were carried out for several Stokes-Raman Q branch line shapes of the v=0>1 transition of D2 in helium in the low pressure regime where ...

The catalytic properties of cobalt oxide (Co0) were investigated theoretically. The interactions of atomic hydrogen with small clusters of atoms, representing cobalt oxide surfaces, were calculated using the ab initio Unrestricted Hartree-Fock (UHF) metho...

Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point

The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high level ab initio calculations along the reaction path and by using classical Transition State theory, Path-Integral Quantum Transition State Theory, and the Quantum ...

We have measured the dc Stark shift of the 6S-->7S transition in atomic cesium using laser spectroscopy. The result of our experiment is 0.7262(8) Hz (V/cm)-2. This value disagrees with a previous experiment but is within 0.3% of the value predicted by ab initio calculations. This measurement removes the largest outstanding ...

The study and prediction of chemical reactivity is one of the most influential contributions of quantum chemistry. A central concept in the theoretical treatment of chemical reactions is the reaction pathway, which can be quite difficult to integrate accurately and efficiently. This talk will outline our developments in the integration of these pathways on ab ...

Using ab initio density-functional theory, we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain�s pathway. The impurity creates an internal stress field that can be released through a tetragonal distortion of the lattice, promoting the bcc (ferromagnetic) ? fcc (frustrated ...

Electronically nonadiabatic effects during the chemisorption of hydrogen atoms on an Al(111) surface are simulated ab initio using time-dependent density-functional theory for the electrons in combination with Ehrenfest dynamics for the nuclei. Strongly nonadiabatic effects close to the spin transition of the H atom are identified, and ...

High-pressure induced zinc blende to rocksalt phase transition in GaN has been investigated by ab initio molecular dynamics method to characterize the transformation mechanism at the atomic level. It was shown that at 100 GPa GaN passes through tetragonal and monoclinic states before rocksalt structure is formed. The transformation ...

The pressure-induced phase transition in zinc sulfide is studied using a constant-pressure ab initio technique. The reversible phase transition from the zinc-blende structure to a rock-salt structure is successfully reproduced through the simulations. The transformation mechanism at the atomistic level is ...

Using ab initio molecular dynamics we investigate the electronic and lattice structure of AFe2As2 (A=Ca,Sr,Ba) under pressure. We find that the structural phase transition (orthorhombic to tetragonal symmetry) is always accompanied by a magnetic phase transition in all the compounds while the nature of the ...

Structural phase transitions of GeTe are studied with the use of the ab initio pseudopotential density-functional method. Transition pathways and pressures for NaCl-to-CsCl structures are investigated considering three different paths, namely, the Watanabe, Tol�dano, and modified Buerger pathways. Structural and ...

We present the first systematic {\\em ab initio} study of anti-ferrodistortive (AFD) order in Ruddlesden-Popper (RP) phases of strontium titanate, Sr$_{1+n}$Ti$_n$O$_{3n+1}$, as a function of both compressive epitaxial strain and phase number $n$. We find all RP phases to exhibit AFD order under a significant range of strains, recovering the bulk AFD order ...

We present a systematic ab initio study of antiferrodistortive (AFD) order in Ruddlesden-Popper (RP) phases of strontium titanate, Sr1+nTinO3n+1 , as a function of both compressive epitaxial strain and phase number n . We find all RP phases to exhibit AFD order under a significant range of strains, recovering the AFD order of bulk SrTiO3 as �1/n2 . ...

Structure and dynamics of HeI2 van der Waals (vdW) complex are analyzed from first principles. Ab initio technology, at CCSD(T) and MRCI level of theories, was employed for constructing potential energy surfaces of the ground and excited electronic states, and a full quantum mechanical treatment for studying its dynamics was applied. Spectroscopy in the ...

An ab initio molecular dynamics (MD) simulation technique employing the Born-Oppenheimer approach in the framework of a Gaussian implementation of Kohn-Sham density functional theory is used to study the gas-phase conformational dynamics of an alanine dipeptide analog. It is found that conformational transformation between C5 and C7(eq) occurs on the ...

The production of OH and HO(2) in Cl-initiated oxidation of cyclohexane has been measured using pulsed-laser photolytic initiation and continuous-laser absorption detection. The experimental data are modeled by master equation calculations that employ new G2(MP2)-like ab initio characterizations of important stationary points on the cyclo-C(6)H(11)O(2) ...

The rotational spectrum of chlorofluoroiodomethane (CHClFI) has been investigated. Because its rotational spectrum is extremely crowded, extensive ab initio calculations were first performed in order to predict the molecular parameters. The low J transitions were measured using a pulsed-molecular-beam Fourier transform spectrometer, ...

We present a direct ab initio dynamics study on the kinetics of the hydrogen exchange of methane with a zeolite model. Dynamical calculations are based on the canonical variational transition state theory plus multidimensional semiclassical tunneling corrections. The reaction path information needed for rate calculations was computed ...

Ga- and As-terminated GaAs(100) surfaces are studied through first-principles density-functional pseudopotential calculations of the energies of surfaces with different stoichiometries and reconstructions. We predict structural transitions as a function of Ga and As chemical potentials within an experimentally accessible range which is shown to be fixed by the bulk energies of ...

We calculate equilibrium rate constants for ortho-para conversion in hydrogen and deuterium by an atomic mechanism. The calculations are based on an accurate ab initio potential surface, transition state theory, and an adiabatic transmission coefficient. The calculated rate constants are demonstrated to be reliable within 40-50%, and ...

A constant-pressure ab initio technique is used to study the behavior of CdO at high pressures. A phase transformation from the NaCl-type structure to the CsCl-type structure via a rhombohedral intermediate state is successfully observed through the constant-pressure simulation. This phase change is also analyzed from total energy calculations. Our ...

Certain classes of temperature-composition binary alloy phase diagrams can now be computed in an ab-initio'' approach. No adjustable or experimentally fitted parameter is used. The expectation value of the energy is expressed in terms of an expansion of cluster probabilities, where the prefactors, the Effective Cluster Interaction, are related to the alloy ...

Certain classes of temperature-composition binary alloy phase diagrams can now be computed in an ``ab-initio`` approach. No adjustable or experimentally fitted parameter is used. The expectation value of the energy is expressed in terms of an expansion of cluster probabilities, where the prefactors, the Effective Cluster Interaction, are related to the alloy electronic ...

This paper discusses using kinetic, spectroscopic, and ab initio studies of the prooxidant reaction of vitamin E derivatives to determine second-order rate constants for the reaction of six tocopheroxyl radicals with five alkyl hydroperoxides in benzene along with the first adiabatic ionization potentials of the alkyl hydroperoxides. These results suggest ...

Variational transition state theory calculations with the correction of multidimensional tunneling are performed on a 12-dimensional ab initio potential energy surface for the H+SiH4 abstraction reaction. The surface is constructed using a dual-level strategy. For the temperature range 200-1600 K, thermal rate constants are calculated ...

It has recently become possible for the first time to calculate ab initio two-ion and three-ion interatomic potentials in d-electron transition metals. The nature of these potentials for the 3d series metals is discussed. In the case of copper, where three-ion contributions may be neglected, application is made to the ion-thermal ...

Social permutation invariant coordinates are introduced describing the bond network around a given atom. They originate from the largest eigenvalue and the corresponding eigenvector of the contact matrix, are invariant under permutation of identical atoms, and bear a clear signature of an order-disorder transition. Once combined with ab�initio ...

Social permutation invariant coordinates are introduced describing the bond network around a given atom. They originate from the largest eigenvalue and the corresponding eigenvector of the contact matrix, are invariant under permutation of identical atoms, and bear a clear signature of an order-disorder transition. Once combined with ab ...

Employing ab initio calculations we predict that the magnetic states of hydrogenated diamond-shaped zigzag graphene quantum dots (GQDs), each exhibiting unique electronic structure, can be selectively tuned with gate voltage, through Stark or hybridization electric-field modulation of the spatial distribution and energy of the spin-polarized molecular ...

We demonstrate the existence of multiple converging sequences in the ab initio no-core shell model. By examining the underlying theory of effective operators, we expose the physical foundations for the alternative pathways to convergence. This leads us to propose a revised strategy for evaluating effective interactions for A-body calculations in restricted ...

A new ab initio potential energy surface of the Ne�CO complex is developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. The potential has a minimum value of ?49.396 cm?1 at Re = 6.40a0 with approximately T-shaped geometry (?e = 82.5�). Bound state energies are calculated up to J ...

Lithium oxide is an important material because of its high thermal conductivity and superionic behavior at high temperature. It behaves like a superionic conductor above 1200 K. Phonon frequencies have been calculated using ab-initio method. The calculations of phonon dispersion relation near unit cell volume corresponding to the superionic transition ...

Ab initio calculations at the MP2/6-31G*//HF/3-21G* level have been carried out to study Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide. The CH ... O electrostatic interaction detected in some of the transition structures located could be decisive in the control of the exo/endo stereoselectivity of this type of ...

Ab initio calculations of dielectric function and electron energy loss (EEL) function of periodically rippled armchair-edged graphene were performed in the framework of the random-phase approximation. The bending of graphene was found to remove restrictions on the electron transitions being forbidden in the flat graphene for certain ...

Ab initio calculations of dielectric function and electron energy loss (EEL) function of periodically rippled armchair-edged graphene were performed in the framework of the random-phase approximation. The bending of graphene was found to remove restrictions on the electron transitions being forbidden in the flat graphene for certain ...

The total energy of a grain boundary in a transition metal is calculated in an {ital ab} {ital initio} manner. Such calculations are now feasible using a plane-wave basis set provided that an optimally convergent pseudopotential is used. The investigation focuses on resolving two competing atomic models for the {Sigma}=5 (001) twist ...

Potential energy curves for electronic states of Hg/sub 2/ and TlHg are presented and analyzed. They are derived using large scale configuration interaction procedures for the valence electrons, with the core electrons represented by ab initio relativistic effective potentials. The effect of spin-orbit coupling are investigated for the low-lying excimer ...

A constant pressure ab initio MD technique and density functional theory with a generalized gradient approximation (GGA) was used to study the pressure-induced phase transition in wurtzite ZnTe. A first-order phase transition from the wurtzite structure to a Cmcm structure was successfully observed in a ...

We study the pressure-induced phase transition of MgSe using a constant-pressure ab initio technique and find that the rocksalt-structured MgSe transforms into a FeSi-type structure. Furthermore, we find that this phase transformation is based on a cubic intermediate state with space group of Fbar 43m. The rocksalt-to-FeSi-type phase ...

A general expansion is derived for the transition moment between two nondegenerate vibrational states of a polyatomic molecule. This analysis is combined with ab initio surfaces for the potential energy and the dipole moment of water vapor to predict integrated band absorption intensities. Calculations are compared with experiment for ...

We compute the equilibrium crystal structure and phase stability of iron at the ?(bcc)-?(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving ...

We compute the equilibrium crystal structure and phase stability of iron at the ?(bcc)-?(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving ...

... AB-INITIO SIMULATION OF a/2110> ... 4. TITLE AND SUBTITLE AB-INITIO SIMULATION OF a/2110> SCREW DISLOCATIONS γ-TiAl 5c. ...

... ADP012740 TITLE: Ab Initio Study on Spin Polarization of III-V Compound Tips ... Ab initio study on spin polarization of III-V compound tips ...

Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The o...

...with this part. The certificate shall be void ab initio for those vehicles causing the...issued, and the certificate may be deemed void ab initio. (C) The manufacturer...with this part. The certificate shall be void ab initio for those vehicles causing...

We have simulated exchange of inner-sphere and bulk water molecules for different sizes of Al3+(aq) clusters, Al(H2O)63+ + nH2O for n = 0, 1, 6, or 12, with ab initio and molecular dynamics simulations, in order to understand how robust the ab initio method is for identifying hydrolytic reaction pathways of ...

... ADP023770. Title : ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper. ...

... from federally funded research, testing and training ... for Research Development Test and Evaluation ... of Molecular Modelling and Ab initio Molecular ...

... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Development of Ab-initio Multibody ...

... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...

... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : An Ab Initio Study of Solid ...

... Accession Number : ADA523968. Title : Ab-initio Simulations of Molten Ni Alloys. Descriptive Note : Journal article (preprint). ...

... Title : Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper (preprint). ...

... We carried out ab-initio quantum chemical calculations on these energetic cyclic ethers and generated the electrostatic molecular potential contour ...

Ab initio quantum chemical techniques have been used to investigate weakly bund complexes of H20 and SO2. An energy gradient program was used to ...

... Accession Number : ADA351780. Title : Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions. Descriptive Note : Final rept. ...

... Ab initio study on atomic structures and physical properties of CdSe quantum nanodots ... Figure 2. Diagram of covered nanodots. ...

... Title : Ab Initio Study on Atomic Structures and Physical Properties of CdSe Quantum Nanodots. Descriptive Note : Final rept. ...

1 AB INITIO STUDIES ON HEXAVALENT PHOSPHORUS COMPOUNDS Ashley L. Wilson* Aberdeen High School Aberdeen, Maryland 21001 ...

... Accession Number : ADA436055. Title : Ab Initio Studies on Hexavalent Phosphorus Compounds. Descriptive Note : Conference paper. ...

... Accession Number : ADA440631. Title : Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes. Descriptive Note : Journal article. ...

... Accession Number : ADA270577. Title : Ab Initio Potential Energy Surface for the H + OCS Reaction. Descriptive Note : Final rept. ...

... [2"- ARMY RESEARCH LABORATORY [C Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets ...

... Results of this study substantiate findings from an earlier quantum chemical study using a lower ... for (I) and (II) based on the earlier ab initio study. ...

... Ab initio direct trajectory simulation on hydrogen atom transfer in 7-azaindole in the electronic excited state with assist of water molecules ...

... Title : Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3 ...

... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab Initio Calculation of Intermolecular ...

... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : AB Initio Propagator Theory of ...