Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments
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...
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| Outros Autores: | , , |
| Formato: | article |
| Idioma: | eng |
| Publicado em: |
1997
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| Texto completo: | http://hdl.handle.net/10316/10319 |
| País: | Portugal |
| Oai: | oai:estudogeral.sib.uc.pt:10316/10319 |
| Resumo: | 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. |
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