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

TitleCorrelation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer
Publication TypeJournal Article
Year of Publication2008
AuthorsBytautas L, Ruedenberg K
Journal TitleJournal of Chemical Physics
Volume128
Pages214308
Date Published06
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberISI:000256527500016
KeywordsACCURATE CALCULATION, BENCHMARK CALCULATIONS, DIMER, electronic-structure, HELIUM, intermolecular interactions, MOLECULAR, monte-carlo simulations, RARE-GAS DIMERS, SET SUPERPOSITION ERROR, THERMOPHYSICAL PROPERTIES, wave-functions
Abstract

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. (c) 2008 American Institute of Physics.
DOI10.1063/1.2927302
Alternate JournalJ. Chem. Phys.