A b i n i t i o and model potential calculations for the ground state of SO2
- 15 May 1978
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 68 (10) , 4486-4489
- https://doi.org/10.1063/1.435532
Abstract
Ab initio and model potential SCF MO calculations have been carried out for the ground state of SO2, using Gaussian‐type functions. The equilibrium geometry is computationally determined to a good accuracy with d‐type function added on both S and O. Agreement between the results of the full ab initio and model potential calculations is very satisfactory.Keywords
This publication has 3 references indexed in Scilit:
- Ab initio computations of spin‐orbit interactions in polyatomic molecules. Splitting of sulfur LII,III states and singlet–triplet transitions in SO2International Journal of Quantum Chemistry, 1975
- Atomic and molecular calculations with the model potential method. IThe Journal of Chemical Physics, 1974
- Theoretical Study of SO2 Molecular PropertiesThe Journal of Chemical Physics, 1970