Modelling of potential energy curves for diatomics: Reference molecular potential method
1985; Elsevier BV; Volume: 121; Issue: 6 Linguagem: Inglês
10.1016/0009-2614(85)87126-8
ISSN1873-4448
AutoresИ.К. Дмитриева, V.A. Zenevich, G.I. Plindov,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoA method is suggested for modelling the potential energy curves of diatomics. It involves a search for the mapping which transfers the structural details from an analytically prescribed reference potential. For the ground-state potentials of seven covalent molecules, the accuracy in describing the spectroscopic region is comparable with the best empirical potentials, and the correct asymptotic behaviour at R → 0 and R → ∞ are also obtained.
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