Interaction potentials for He-F- and Ne-F-

Edet F. Archibong; Ching Han Hu; Ajit J. Thakkar

doi:10.1063/1.476899

Interaction potentials for He-F^- and Ne-F^-

Edet F. Archibong, Ching Han Hu, Ajit J. Thakkar

Department of Chemistry

Research output: Contribution to journal › Article

10 Citations (Scopus)

Abstract

Ab initio potential energy curves for the interaction of a fluoride anion with a He atom and a Ne atom are obtained by supermolecular CCSD(T) calculations, that is, coupled cluster calculations in the space of single and double substitutions corrected noniteratively for triple substitutions. The computations include full counterpoise corrections and employ large basis sets with bond functions. The CCSD(T) potential energy curves have significantly deeper wells than their many-body perturbation theory counterparts. Fits to functional forms that reproduce the CCSD(T) points with an average absolute error less than 0.3% are reported.

Original language	English
Pages (from-to)	3072-3076
Number of pages	5
Journal	Journal of Chemical Physics
Volume	109
Issue number	8
DOIs	https://doi.org/10.1063/1.476899
Publication status	Published - 1998 Dec 1

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.476899

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AU - Hu, Ching Han

AU - Thakkar, Ajit J.

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N2 - Ab initio potential energy curves for the interaction of a fluoride anion with a He atom and a Ne atom are obtained by supermolecular CCSD(T) calculations, that is, coupled cluster calculations in the space of single and double substitutions corrected noniteratively for triple substitutions. The computations include full counterpoise corrections and employ large basis sets with bond functions. The CCSD(T) potential energy curves have significantly deeper wells than their many-body perturbation theory counterparts. Fits to functional forms that reproduce the CCSD(T) points with an average absolute error less than 0.3% are reported.

AB - Ab initio potential energy curves for the interaction of a fluoride anion with a He atom and a Ne atom are obtained by supermolecular CCSD(T) calculations, that is, coupled cluster calculations in the space of single and double substitutions corrected noniteratively for triple substitutions. The computations include full counterpoise corrections and employ large basis sets with bond functions. The CCSD(T) potential energy curves have significantly deeper wells than their many-body perturbation theory counterparts. Fits to functional forms that reproduce the CCSD(T) points with an average absolute error less than 0.3% are reported.

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