Bond function parameter transferability in SO2, SF2 and SO2F2 |
| |
| Authors: | P.G. Burton N.R. Carlsen |
| |
| Affiliation: | Department of Chemistry, University of Wollongong, Wollongong, N.S.W. 2500, Australia |
| |
| Abstract: | Ab 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, |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
