Participation of d Orbitals In Bonding of Sulphur by Minimal Basis Calculations

Abstract

<p> The involvement of d orbitals in the coordination of sulphur in three simple sulphur compounds ls Investigated using an ab initio approach. Comparison of minimal and extended basis set results for molecular properties such as dipole moment, molecular geometry, and force constants provides a means of establishing the importance of d orbitals In sulphur compounds and probably other second row compounds. Excited states of sulphur dioxide and ozone are studied in the hope of elucidating the respective spectra on a theoretical basis. These investigations also provide initial data for the parametrization of the semi-empirical CNDO approach for second row atoms. </p>