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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.2927302· OSTI ID:988894
 [1];  [1]
  1. Ames Laboratory, and Iowa State University, Ames, IA (United States)
+ Show Author Affiliations

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.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
988894
Alternate ID(s):
OSTI ID: 977133
OSTI ID: 977160
Report Number(s):
IS-J--7457
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 128; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
asymptotic analysis
chemical elements
correlation energy
correlation-consistent basis sets
coupled-cluster methods
force field
optical fibers
potential energy surfaces
relativistic corrections
self consistent field methods