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https://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: | https://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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File | Description | Size | Format | |
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Toward a Single-Valued DMBE Potential Energy Surface.pdf | 149.83 kB | Adobe PDF | View/Open |
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