A simple method for computing accurate density-dependent dispersion coefficients is presented. The dispersion coefficients are modeled by a generalized gradient-type approximation to Becke and Johnson's exchange hole dipole moment formalism. Our most cost-effective variant, based on a disjoint description of atoms in a molecule, gives ...

A simple method for computing accurate density-dependent dispersion coefficients is presented. The dispersion coefficients are modeled by a generalized gradient-type approximation to Becke and Johnson's exchange hole dipole moment formalism. Our most cost-effective variant, based on a disjoint description of atoms in a molecule, gives ...

Two identical alkali atoms, with one atom excited, interact at long range through the resonant dipole interaction - C_3/R^3 and through the dispersion interaction - C_6/R^6 - C_8/R^8 - ... These interaction coefficients have been previously calculated, but not accurately measured. We have measured the bound levels ...

The third virial coefficient of nitrogen, oxygen and ethane is calculated from a potential which uses a site-site repulsive model and the usual contributions to the long range forces. The model contains three adjustable parameters, which are fitted to the second virial coefficient and the Joule-Thomson ...

... on high altitude, long range missiles operating at fairly high lift coefficients. ... derivative is a function of drag coefficient and thrust coefficient and will ...

... valence ions. The concentration of vanadium ions in the glass and long range order apparently have no effect on alpha. ...

A new ab initio potential for the water dimer is presented. It is obtained from monomer properties and perturbation theory calculations (IMPT) on the dimer. The long range electrostatic interaction is described by distributed multipoles: charge, dipole and quadrupole on oxygen and charge and dipole on hydrogen. The induction is modelled using ...

... Descriptors : *Dentistry, *Alloys, *Metals, Base metal, Castings, Test methods, Failure(Mechanics), Shrinkage, Response(Biology), Long range(Time ...

In space, projectiles with hypervelocity can deliver large amounts of energy to the target. Long range and high accuracy are essential. This report presents a method of improving the accuracy of hypervelocity vehicles by measuring the output velocity and ...

The reactions of H(3)(+) with CO and with O((3)P) are the two most important reactions for the destruction of H(3)(+) in dense interstellar clouds. These two reactions are studied with sophisticated theoretical methods that should provide accurate predictions for the rate coefficients. The potential energy surfaces are studied with high-level electronic ...

Molecules associated with the outer surface of living cells exhibit complex, non-Brownian patterns of diffusion. In this report, supported lipid bilayers were patterned with nanoscale barriers to capture key aspects of this anomalous diffusion in a controllable format. First, long-range diffusion coefficients of membrane-associated molecules were ...

We report combined studies on the prototypical S(D21)+H2 insertion reaction. Kinetics and crossed-beam experiments are performed in experimental conditions approaching the cold energy regime, yielding absolute rate coefficients down to 5.8 K and relative integral cross sections to collision energies as low as 0.68 meV. They are supported by quantum calculations on a potential ...

Electric multipole moments, static dipole polarizabilities, and dynamic dipole, quadrupole, and mixed dipole-octupole polarizabilities of molecular oxygen and nitrogen in their ground electronic states have been obtained by means of high level multiconfigurational ab initio calculations. From these properties, we have obtained electrostatic, dispersion, and induction ...

An efficient procedure based on the reproducing kernel Hilbert space interpolation method is presented for constructing intermolecular potential energy surfaces (PES) using not only calculated ab initio data but also a priori information on long-range interactions. Explicitly, use of the reciprocal power reproducing kernel on the semiinfinite interval [0,{infinity}) yields a set of exact linear ...

For the interactions between a He(2S3) atom and a He(2P3) atom for like isotopes, we report perturbation theoretic calculations using accurate variational wave functions in Hylleraas coordinates of the coefficients determining the potential energies at large internuclear separations. We evaluate the coefficient C3 of the first ...

The Seebeck Coefficient, alpha, of semiconducting glasses based on vanadium pentoxide can be calculated from a knowledge of the concentration ratio of the high and low valence ions. The concentration of vanadium ions in the glass and long range order appa...

Within this study, we reveal the long range correlation concerning hydrophilicity and flexibility along sequences of hemoglobins belonging to different organisms and we compare them with the long range correlations properties obtained for other protein families. For all hemoglobins considered, we investigate two ...

Recent years have seen increasing interest in the structure and dynamics of molecular clusters formed when a chromophore molecule such as CO_2, OCS or N_2O is solvated by number of He atoms and/or para-H_2 molecules. A key experimental probe of their behaviour is the shift of a chromophore's vibrational transition frequency which occurs when the solvent species are attached to it. Such shifts are ...

Determining accurate analytic pair potentials for rare gas dimers has been a longstanding goal in molecular physics. However, most potential energy functions reported to date fail to optimally represent the available spectroscopic data, in spite of the fact that such data provide constraints of unparalleled precision on the attractive potential energy wells of these species. ...

We present multipolar potentials at large intermolecular distances for the 18 doubly degenerate spin-orbit states arising from the interaction between the two open-shell systems, C(3P) and OH(X 2?). With OH fixed at its ground vibrational state-averaged distance r0, the long-range potentials are two-dimensional potential energy surfaces (PESs) that depend on the intermolecular distance R and the ...

We present multipolar potentials at large intermolecular distances for the 18 doubly degenerate spin-orbit states arising from the interaction between the two open-shell systems, C((3)P) and OH(X (2)Pi). With OH fixed at its ground vibrational state-averaged distance r(0), the long-range potentials are two-dimensional potential energy surfaces (PESs) that depend on the intermolecular distance R ...

The binding in semiconductor solids arises mainly from the covalent hybridization of atomic orbitals. Hence, it is typically assumed that van der Waals (vdW) interactions play a minor role for their cohesion. In order to probe this conventional wisdom we develop a method to calculate accurate long-range vdW coefficients for ions and ...

Long range interactions between the ground state alkali diatomics Na(2)-Na(2), K(2)-K(2), Na(2)-K(2), and NaK-NaK are examined. Interaction energies are first determined from ab initio calculations at the coupled-cluster with singles, doubles, and perturbative triples [CCSD(T)] level of theory, including counterpoise corrections. Long ...

A general and qualitatively exact theory is developed for quantum sticking coefficients alpha (k) in the small wave number limit k - approaches. The theory covers Morse-type to inverse-square potentials, the latter representing long-range potentials. The ...

... COEFFICIENTS, LONG RANGE(DISTANCE), SPINNING(MOTION), DEUTERIUM, SULFUR, CARBON DIOXIDE, ARGON, EXCIMERS ...

The authors present a formal exact analysis of the autocorrelation formulas for transport coefficients in a van der Waals fluid. It is shown that the first correction due to the long range force is of order gamma (gamma = inverse range of the force) and t...

A procedure for systematically evaluating the long-range dispersion interaction between two homonuclear atoms in arbitrary LS coupled states is outlined. The method is then used to generate dispersion coefficients for a number of the low-lying states of the Na and Mg dimers.

The properties of a system of point ions on a regular crystalline lattice are discussed, using the Ewald summation technique. This technique separates the real space coulomb interaction into a short ranged and long ranged part. The poorly converging long ...

The properties of a system of point ions on a regular crystalline lattice are discussed using the Ewald summation technique. This technique separates the real space coulomb interaction into a short ranged and long ranged part. The poorly converging long range terms are Fourier transformed and evaluated in ...

The long range scientific goals of the proposed research comprise: (1) developing rigorous approaches to optimal combining satellite and drifter data with output of regional circulation models for accurate estimating the upper ocean velocity field and mix...

The military weather community is mandated by the Department of Defense (DoD) to provide accurate, timely, and reliable meteorological information necessary for commanders to exploit the best windows of opportunity for operations. In order to meet this ma...

The demise of the LRRP concept in 1974 created a glaring gap in the commander's ability to collect reliable and accurate combat information on the enemy. In the aftermath of the LRRP, a great reliance was placed on technology to answer the need for timely...

The use of intermediate and long range rockets and missiles requires that the distance and direction from launch site to target be accurately known. The science of geodesy can help to provide this information. The basic principles of geodesy and geodetic ...

The use of intermediate and long range rockets and missiles requires that the distance and direction from launch site to target be accurately known. The science of geodesy can help to provide this information. The basic principles of geodesy and geodetic ...

Accurate estimates of seafloor shear and compressional velocities are essential for modelling long range acoustic propagation within the ocean. Compressional wave velocities have been measured using seismic refraction techniques for decades, however shall...

With the proliferation of highly accurate long-range cruise missiles and the demonstrated capabilities of this type of weapon, defense against this threat is becoming an essential military requirement. Furthermore, the inherent characteristics of evolving...

Under certain climatic conditions rocket motor exhaust plumes can form contrails which are highly visible at long ranges. It is difficult to predict accurately the formation and visibility of these contrails unless the important climatic factors (temperat...

... 2.5. In addition, the TPA coefficient depends sensitively on the photoexcited carrier density in small gap materials. The ...

Studies of the charge transfer process in collisions of ytterbium atoms (Yb) with ytterbium ions (Yb^+) at cold and ultracold temperatures are reported. The molecular potential energy curves, ^2?g^+ and ^2?u^+, of Yb2^+ are determined at the multi-reference averaged quadratic coupled cluster level of theory with the long range polarization potential ...

We develop an analytical model for ultracold atom�ion collisions using the multichannel quantum-defect formalism. The model is based on analytical solutions of the r?4 long-range potential and on the application of a frame transformation between asymptotic and molecular bases. This approach allows the description of atom�ion interaction in the ultracold domain in terms of ...

A receptor-oriented approach is used. From the models one can derive transfer coefficients which give the quantity of deposition at a receptor per unit emission at the source. Different transfer coefficients may apply for yearly average depositions, seasons, months, and individual precipitation episodes. This paper focuses on annual/seasonal transfer ...

... Z39-1 Page 2. SAIA A_ AIAA 92-0172 Identification of Aerodynamic Coefficients ... entiable. Accurate representations of aerodynamic coefficients ...

Various developments and applications of long-range transition state theory (TST) will be reviewed. One development is related to the fact that for open-shell atomic fragments the correct representation of the long-range potential requires some consideration of the interplay between the spin-orbit and multipole terms. We have considered this interplay for the key multipole term corresponding to ...

It is well known that LDA or GGAs approximations in DFT do not describe correctly systems where long range correlations are important. In the Adiabatic Connection Fluctuation-Dissipation (ACFD) formalism correlation energy can be computed accurately from Kohn-Sham and interacting linear response functions. Although computationally very ...

A general formalism is used to express the long-range potential energies in inverse powers of the separation distance between two like atomic or molecular systems with P symmetries. The long-range molecular interaction coefficients are calculated for the molecular symmetries {delta}, {pi}, and {sigma}, arising from the following interactions: He(2 {sup 1}P)-He(2 {sup 1}P), ...

In this contribution, the optical backscattering properties of atmospheric non-spherical particles are analyzed after long-range transport with a highly sensitive and accurate UV-polarization lidar. Far from the source region, the aerosol cloud is considered as a mixture of spherical (s) and non-spherical (ns) particles. Aerosols UV-depolarization serves ...

We report on the photoassociation of cold Cs atoms giving spectroscopy data of the 0u+ long-range molecular state in the asymptotic range of [-6.2, -2.5 cm-1] close to the 6S1/2+6P3/2 dissociation limit using photon counting technique. 24 new high-lying vibrational levels of the 0u+ long-range state are identified to lead to the formation of excited ...

Long-range nuclear-armed cruise missiles are highly accurate and are capable of reaching most targets within the United States and the Commonwealth of Independent States (CIS) from launch points beyond their borders. Neither the United States nor the CIS has air surveillance systems capable of providing reliable warning against cruise missiles. Thus it is ...

Activity coefficients in aqueous electrolyte solutions are primarily affected by two kinds of phenomena. The standard Debye-Huckel equation represents only one of these, the long range electrical interactions. Of nearly equal importance is hard core (HC) ...

The interaction energy of a cationic complex A-B+ can be computed as the sum of the interaction energy of the neutral complex A-B and the geometry dependent difference in the ionization potentials of the complex A-B and the molecule B, with ionization potentials calculated by the outer valence Green's function method. We test this method by computing the intermolecular potential energy of the ...

In space, projectiles with hypervelocity can deliver large amounts of energy to the target. Long range and high accuracy are essential. This report presents a method of improving the accuracy of hypervelocity vehicles by measuring the output velocity and correcting the direction by impulse from a laser beam normal to the projectile flight path. The ...

The incoherent scattering coefficient is converted to a form which gives the possibility for a simple practical calculation. With the help of the more numerically accurate Thomas-Fermi values obtained by Kobayashi the incohenent scattering coefficient is tabulated. An approximation of the coefficient is ...

... SOUND TRANSMISSION TO LONG RANGES IN THE OCEAN ... 4. TITLE AND SUBTITLE Sound Transmission to Long Ranges in the Ocean 5a. ...

... Accession Number : ADA451877. Title : Long Range Facilities Planning Long Range Capabilities. Volume 2. Corporate ...

The authors present quantum scattering calculations for the Cl + HCl {yields} ClH + Cl reaction in which they include the three electronic states that correlate asymptotically to the ground state of Cl({sup 2}P) + HCl(X{sup 1}{Sigma}{sup +}). The potential surfaces and couplings are taken from the recent work of C.S. Maierle, G.C. Schatz, M.S. Gordon, P. McCabe and J.N.L. Connor, J. Chem. Soc. ...

Diesel, gas turbine and liquid rocket engines requires the accurate knowledge of mass diffusion, Dij, and thermal diffusion, a~ij, coefficients. ...

The N, N2 system is studied to yield rate coefficients and cross sections for molecular dissociation

The potential energy curve of the electronic ground state of the mercury dimer based on CCSD(T) calculations at the complete basis set (CBS) limit, including corrections for the full triples DeltaT and explicit spin-orbit (SO) interactions at the CCSD(T) level of theory, is presented. In the far long-range part, the potential energy curve is complemented by symmetry-adapted ...

In a recent work we have been able to model the long-range interactions within the H2O molecule. Using these long-range energy terms, a complete potential energy surface has been obtained by fitting high-quality ab initio energies to a double-valued functional form in order to describe the crossing between the two lowest-potential-energy surfaces. The two diabatic surfaces are represented using ...

We propose a phase-sensitive gradient-enhanced two-dimensional heteronuclear multiple-bond correlation (psge-2D HMBC) experiment for speedy, accurate, and precise measurement of2JCHand3JCH. The experiment does not suppress one-bond correlations. Rather, the value of a desired long-rangeJCHis obtained from the pertinent cross-peak pattern in the HMBC ...

... predict the time-accurate unsteady aerodynamics of a ... means to provide the control authority to ... and extraction of the aerodynamic coefficients from ...

Under the Clean Air Act, the Environmental Protection Agency (EPA) is required to establish a nationally uniform air quality index for the reporting of air quality. In 1976, the EPA established this index, then called the Pollutant Standards Index, for use by state and local communities across the country. The Index provides information on pollutant concentrations for ground-level ozone, ...

The probability density function (PDF) of the local concentration of a contaminant, or tracer, is an important component of risk assessment in applications that involve flow in heterogeneous subsurface formations. In this paper, a novel joint velocity-concentration PDF method for tracer flow in highly heterogeneous porous media is introduced. The PDF formalism accounts for advective transport, ...

An apparatus is described for the accurate determination of the Hall coefficient R of metal samples which can be rolled and cut to a desired shape. R for polycrystalline copper has been determined in the range 77-320K with an accuracy to =0.3%. Improvemen...

... Methods to Insure an Accurate Validity Coefficient for Selection Devices,. Corporate Author : FEDERAL AVIATION ADMINISTRATION ...

... furnishes quite accurate predictions of the size of the permanent indentation, the time of contact during impact and the coefficient of restitution. ...

... In this report, as a start, two accurate general purpose approaches are presented for the solution of variable coefficient parabolic wave equations. ...

... Title : Interlaboratory Determination of Oxygen in Silicon for ... Oxygen Coefficient 1988 (IOC-88) study. ... IR) instruments to measure accurately the ...

... and accurate method for calibrating an instrument for measuring the reflection coefficient and complex permittivity of unknown dielectric materials in ...

A short-range effective potential for long-range electrostatic interactions in homogeneously disordered condensed phase systems has been determined with a novel approach to coarse-graining in interaction space. As opposed to coarse-graining the system resolution, this approach "coarsens" the system's interactions by mapping multiple configurations of an accurate ...

A calculation of the change in Hall coefficient in Cu/sub 3/Au with ordering is being made on the basis of nearly free electron theory. The occurrence of a positive Hall constant in the ordered alloy was explained on this basis. Magnetoresistance measurements on Cu/sub 3/Au were made as a function of domain size and degree of long ...

The self-diffusion coefficient in the liquid alloys In-0.5% Pb and In- 1.5% Pb was measured over a wide range of temperatures, using In/sup 114/ and RaD as tracers. The results show, within the experimental errors, the independence of the activation energy of the tracer. This fact was interpreted as an indication of a long ...

A general procedure for systematically evaluating the long-range dispersion interaction between two heteronuclear atoms in arbitrary states is outlined. The C{sub 6} dispersion parameter can always be written in terms of sum rules involving oscillator strengths only and formulas for a number of symmetry cases are given. The dispersion coefficients for excited alkali-metal ...

Based on the daily data of the American and Chinese stock markets, the dynamic behavior of a financial network with static and dynamic thresholds is investigated. Compared with the static threshold, the dynamic threshold suppresses the large fluctuation induced by the cross correlation of individual stock prices and leads to a stable topological structure in the dynamic evolution. ...

Prediction of Activity Coefficients of Electrolytes in Aqueous Solutions at High Temperatures solutions containing mixed electrolytes (Lu and Maurer, 1993) is extended from 298 K to temperatures up of mixed electrolytes. The model accurately predicts activity coefficients at high temperatures

performance by reducing the thermal conductivity and increasing the Seebeck coefficient. In this paper we such as the electrical conductivity and the Seebeck coefficient. To include a random distribution of nanoparticles, we conductivity data quite accurately. The Seebeck coefficient can be off by as much as 15%. ...

Crop coefficients derived from properly designed, operated, and maintained lysimeters provide the most accurate values throughout the growing season and are critical in the computation of hourly and daily,regionally based, crop evapotranspiration (ET) values. Multi-stage crop coefficients can be der...

... Title : LONG RANGE RESEARCH LEADING TO THE DEVELOPMENT OF SUPERIOR PROPELLANTS. STUDY NATURE OF DETERIORATION OF ...