Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer.
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.
Department of Chemistry and Ames Laboratory, U.S. DOE, Iowa State University, Ames, Iowa 50011, USA.
Laimutis
L
Bytautas
Klaus
K
Ruedenberg
D019281:Dimerization; D008958:Models, Molecular; D009356:Neon / Q000737:chemistry*; D013816:Thermodynamics
D009356:Neon