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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Bibliographic Details
Main Author: Jimeno, P. (author)
Other Authors: Rayez, J. C. (author), Abreu, P. E. (author), Varandas, A. J. C. (author)
Format: article
Language:eng
Published: 1997
Online Access:http://hdl.handle.net/10316/10319
Country:Portugal
Oai:oai:estudogeral.sib.uc.pt:10316/10319

Internet

http://hdl.handle.net/10316/10319

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