TOWARD A SINGLE-VALUED DMBE POTENTIAL-ENERGY SURFACE FOR CHNO((3)A) .1. DIATOMIC FRAGMENTS

Authors
JIMENO P RAYEZ JC ABREU PE VARANDAS AJC
Citation
P. Jimeno et al., TOWARD A SINGLE-VALUED DMBE POTENTIAL-ENERGY SURFACE FOR CHNO((3)A) .1. DIATOMIC FRAGMENTS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(26), 1997, pp. 4828-4834
Citations number
35
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
26
Year of publication
1997
Pages
4828 - 4834
Database
ISI
SICI code
1089-5639(1997)101:26<4828:TASDPS>2.0.ZU;2-9
Abstract
As a first step toward the construction of a single-valued double many -body expansion potential energy surface for CHNO((3)A), we have carri ed out CASSCF and CASPT2 calculations of six diatomic curves, involvin g a total of nine electronic states. The nb initio curves have been re presented analytically using the extended Hartree-Fock approximate cor relation energy model. In all cases, the semiempirical curves have bee n found to agree well with the available spectroscopic RKR data.