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A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison to experimentAn ab initio (i.e., from first principles) calculation of vibrational energies of HCN and HNC is reported. The vibrational calculations were done with a new potential derived from a fit to 1124 ab initio electronic energies which were calculated using the highly accurate CCSD(T) coupled-cluster method in conjunction with a large atomic natural orbital basis set. The properties of this potential are presented, and the vibrational calculations are compared to experiment for 54 vibrational transitions, 39 of which are for zero total angular momentum, J = 0, and 15 of which are for J = 1. The level of agreement with experiment is unprecedented for a triatomic with two nonhydrogen atoms, and demonstrates the capability of the latest computational methods to give reliable predictions on a strongly bound triatomic molecule at very high levels of vibrational excitation.
Document ID
19930068157
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Bentley, Joseph A.
(NASA Ames Research Center Moffett Field, CA, United States)
Bowman, Joel M.
(NASA Ames Research Center Moffett Field, CA, United States)
Gazdy, Bela
(Emory Univ. Atlanta, GA, United States)
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Dateo, Christopher E.
(Eloret Inst., Palo Alto; NASA, Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 16, 2013
Publication Date
October 23, 1992
Publication Information
Publication: Chemical Physics Letters
Volume: 198
Issue: 6
ISSN: 0009-2614
Subject Category
Atomic And Molecular Physics
Accession Number
93A52154
Funding Number(s)
CONTRACT_GRANT: NCC2-737
CONTRACT_GRANT: NSF CHE-92-00434
Distribution Limits
Public
Copyright
Other

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