A supplementary d-orbital exponent for selenium, to be implemented with 3-21G type basis sets, is optimized for energy (α = 0.45) and for geometry (α = 0.50) for the molecule H2SeO. The recommended exponent (α = 0.45) is tested by performing geometry optimizations on Se2, H2Se, SeO2, F2SeO and SeF4. The role of the supplementary d-functions is discussed in terms of bond orders.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry