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Record Details

Record 10 of 6288
Bond length, dipole moment, and harmonic frequency of CO
External Online Source: doi:10.1063/1.464025
Author and Affiliation:
Barnes, Leslie A.(Eloret Inst., Palo Alto, IBM Almaden Research Center)
Liu, Bowen(IBM Almaden Research Center, San Jose, CA, United States)
Lindh, Roland(Lund Univ., Sweden)
Abstract: A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets. With very large one-particle basis sets, the CCSD(T) method gives excellent results for the bond distance, dipole moment, and harmonic frequency of CO. In a (6s 5p 4d 3f 2g 1h) + (1s 1p 1d) basis set, the bond distance is about 0.005a0 too large, the dipole moment about 0.005 a.u. too small, and the frequency about 6/cm too small, when compared with experimental results.
Publication Date: Mar 01, 1993
Document ID:
19930046591
(Acquired Dec 28, 1995)
Accession Number: 93A30588
Subject Category: ATOMIC AND MOLECULAR PHYSICS
Document Type: Journal Article
Publication Information: Journal of Chemical Physics; p. p. 3972-3977.; (ISSN 0021-9606); 98; 5
Publisher Information: United States
Contract/Grant/Task Num: NCC2-741
Financial Sponsor: NASA; United States
Organization Source: NASA Ames Research Center; Moffett Field, CA, United States
Description: 6p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright
NASA Terms: CARBON MONOXIDE; CHEMICAL BONDS; DIPOLE MOMENTS; MOLECULAR EXCITATION; CONFIGURATION INTERACTION; HARMONIC OSCILLATION; MOLECULAR ORBITALS; MOLECULAR OSCILLATIONS
Imprint And Other Notes: Journal of Chemical Physics vol. 98, no. 5 p. 3972-3977. March 1, 1993
Availability Source: Other Sources
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