<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> / Thesis / Master of Science (MSc)
| Identifer | oai:union.ndltd.org:mcmaster.ca/oai:macsphere.mcmaster.ca:11375/20050 |
| Date | 11 1900 |
| Creators | Ohorodnyk, Helen |
| Contributors | Santry, D. P., Chemistry |
| Source Sets | McMaster University |
| Language | English |
| Detected Language | English |
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