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 | |
| Publication status | Published - 1998 Dec 1 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Interaction potentials for He-F- and Ne-F-. / Archibong, Edet F.; Hu, Ching-Han; Thakkar, Ajit J.
In: Journal of Chemical Physics, Vol. 109, No. 8, 01.12.1998, p. 3072-3076.Research output: Contribution to journal › Article
TY - JOUR
T1 - Interaction potentials for He-F- and Ne-F-
AU - Archibong, Edet F.
AU - Hu, Ching-Han
AU - Thakkar, Ajit J.
PY - 1998/12/1
Y1 - 1998/12/1
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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U2 - 10.1063/1.476899
DO - 10.1063/1.476899
M3 - Article
VL - 109
SP - 3072
EP - 3076
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 8
ER -