National Changhua University of Education Institutional Repository : Item 987654321/10051
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題名: Interaction Potentials for He-F- and Ne-F-
作者: Archibong, E. F.;Hu, Ching-Han;Thakkar, A. J.
貢獻者: 化學系
日期: 1998-08
上傳時間: 2012-05-03T06:16:28Z
出版者: American Institute of Physics
摘要: 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. � 1998 American Institute of Physics.
關聯: J. Chem. Phys., 109(8): 3072-3076
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