Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10319
Title: Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
Authors: Jimeno, P. 
Rayez, J. C. 
Abreu, P. E. 
Varandas, A. J. C. 
Issue Date: 26-Jun-1997
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 101:26 (1997) 4828-4834
Abstract: As a first step toward the construction of a single-valued double many-body expansion potential energy surface for CHNO(3A), we have carried out CASSCF and CASPT2 calculations of six diatomic curves, involving a total of nine electronic states. The ab initio curves have been represented analytically using the extended Hartree−Fock approximate correlation energy model. In all cases, the semiempirical curves have been found to agree well with the available spectroscopic RKR data.
URI: http://hdl.handle.net/10316/10319
ISSN: 1089-5639
DOI: 10.1021/jp9707201
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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