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Journal of Physical Chemistry A, Vol.101, No.26, 4828-4834, 1997
Toward a Single-Valued Dmbe Potential-Energy Surface for Chno((3)A) .1. Diatomic Fragments
As a first step toward the construction of a single-valued double many-body expansion potential energy surface for CHNO((3)A), we have carried out CASSCF and CASPT2 calculations of six diatomic curves, involving a total of nine electronic states. The nb 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.
Keywords:MANY-BODY EXPANSION;2ND-ORDER PERTURBATION-THEORY;MOLECULAR WAVE-FUNCTIONS;ANO BASIS-SETS;VANDERWAALS MOLECULES;MULTIPROPERTY FIT;ATOMS;REPRESENTATION;DYNAMICS