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Title: Application of Ewald Summation to Long-Range Dispersion Forces.

Abstract

Abstract not provided.

Authors:
; ;
Publication Date:
Research Org.:
Sandia National Laboratories
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1148492
Report Number(s):
SAND2007-2496J
Journal ID: ISSN 0021-9606; 523516
DOE Contract Number:
DE-AC04-94AL85000
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 127; Journal Issue: 14; Related Information: Proposed for publication in Journal of Chemical Physics.
Country of Publication:
United States
Language:
English

Citation Formats

in't Veld, Pieter J, Ismail, Ahmed, and Grest, Gary S. Application of Ewald Summation to Long-Range Dispersion Forces.. United States: N. p., 2007. Web. doi:10.1063/1.2770730.
in't Veld, Pieter J, Ismail, Ahmed, & Grest, Gary S. Application of Ewald Summation to Long-Range Dispersion Forces.. United States. doi:10.1063/1.2770730.
in't Veld, Pieter J, Ismail, Ahmed, and Grest, Gary S. Mon . "Application of Ewald Summation to Long-Range Dispersion Forces.". United States. doi:10.1063/1.2770730.
@article{osti_1148492,
title = {Application of Ewald Summation to Long-Range Dispersion Forces.},
author = {in't Veld, Pieter J and Ismail, Ahmed and Grest, Gary S.},
abstractNote = {Abstract not provided.},
doi = {10.1063/1.2770730},
journal = {Journal of Chemical Physics},
number = 14,
volume = 127,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}
  • Abstract not provided.
  • A formalism of degenerate perturbation theory is presented, in which the initial basis set of functions is fully adapted to the perturbation. This full adaptation is obtained by imposing a simple condition which leads to an iteration procedure free of singularities. The formalism includes as a special case nondegenerate perturbation theory. By using it we calculate the dispersion coefficients of alkali-metal dimers for molecular states which dissociate into one atom in the ground state and the other in one of the first two {ital S}, {ital P}, or {ital D} excited states. The dispersion forces are extracted from the first-more » and second-order energy corrections. Model potentials are used in order to describe the motion of the valence electron in the field of the alkali-metal positive-ion core. Using the first-order wave-function correction, we investigate the leading terms of the long-range expansion of the electronic transition dipole moments. An extension of the Dalgarno-Lewis method is developed in order to handle the radial matrix elements which involves a reduced Green`s function for real and complex energies. The results are compared with previous computations.« less
  • A general theory of second-order dispersion forces between atoms in nondegenerate ground states is first developed by using an irreducible tensor formalism and the theory of angular momentum. This forms the basis for calculations of forces between excited systems. Attention is given to the interaction of two noble gas atoms where it is assumed that each electron oscillates with simple harmonic motion, and the interaction between two alkali atoms is calculated by considering the electrons to be moving in a Coulomb field. The dominant terms of the dispersion energy between a number of atoms and molecules are tabulated. The resultsmore » indicate that the hitherto neglected dipole- octupole contributions are in many cases larger than the quadrupole-quadrupole terms. (auth)« less