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Record Details

Record 55 of 2874
A modified coupled pair functional approach. [for dipole moment calculation of metal hydride ground states]
External Online Source: doi:10.1063/1.449920
Author and Affiliation:
Chong, D. P.(Analatom, Inc., Sunnyvale, CA, United States)
Langhoff, S. R.(NASA Ames Research Center, Moffett Field, CA, United States)
Abstract: A modified coupled pair functional (CPF) method is presented for the configuration interaction problem that dramatically improves properties for cases where the Hartree-Fock reference configuration is not a good zeroth-order wave function description. It is shown that the tendency for CPF to overestimate the effect of higher excitations arises from the choice of the geometric mean for the partial normalization denominator. The modified method is demonstrated for ground state dipole moment calculations of the NiH, CuH, and ZnH transition metal hydrides, and compared to singles-plus-doubles configuration interaction and the Ahlrichs et al. (1984) CPF method.
Publication Date: May 15, 1986
Document ID:
19860054552
(Acquired Nov 28, 1995)
Accession Number: 86A39290
Subject Category: ATOMIC AND MOLECULAR PHYSICS
Document Type: Journal Article
Publication Information: Journal of Chemical Physics (ISSN 0021-9606); 84; 5606-561
Publisher Information: United States
Financial Sponsor: NASA; United States
Organization Source: Analatom, Inc.; Sunnyvale, CA, United States
NASA Ames Research Center; Moffett Field, CA, United States
Description: 5p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright
NASA Terms: DIPOLE MOMENTS; FUNCTIONALS; GROUND STATE; METAL HYDRIDES; COPPER COMPOUNDS; MOLECULAR SPECTROSCOPY; NICKEL COMPOUNDS; ZINC COMPOUNDS
Imprint And Other Notes: Journal of Chemical Physics (ISSN 0021-9606), vol. 84, May 15, 1986, p. 5606-5610.
Availability Source: Other Sources
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