Bond function parameter transferability in SO2, SF2 and SO2F2
1977; Elsevier BV; Volume: 46; Issue: 1 Linguagem: Inglês
10.1016/0009-2614(77)85160-9
ISSN1873-4448
AutoresP.G. Burton, Norman R. Carlsen,
Tópico(s)Chemical Thermodynamics and Molecular Structure
ResumoAb initio MO studies of the use of gaussian bond functions in the molecules SO2,SF2 are presented. It is shown that optimization of bond function exponent and position parameters in the small molecules is a good approximation to the optimum parameter set for SO2F2,
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