A series of ab initio calculations has been performed in the Born-Oppenheimer approximation for some electronic states of OH. Wavefunctions and energies are calculated variationally. The form chosen for the wave-function is a finite linear superposition of configurations. Molecular orbitals are formed by Schmidt-orthogonalizing the atomic orbitals, each of which is represented by a single Slater-type orbital. The variational parameters are the coefficients in the linear expansion of the wave-function, and the non-linear parameters [character omitted] of the Slater-type orbitals.
Wavefunctions and potential energy curves are given for some of the lower-lying ²Σˉ and ²Σˉ and ²Πstates.
One result of note is that the lowest ²Σˉ state is bound. This disagrees with an earlier calculation (Harris and Michels, 1969), but it is in accord with a recent interpretation of the spectrum (Pryce, 1971). / Science, Faculty of / Physics and Astronomy, Department of / Graduate
| Identifer | oai:union.ndltd.org:UBC/oai:circle.library.ubc.ca:2429/34322 |
| Date | January 1971 |
| Creators | Easson, Ian Whiteman |
| Publisher | University of British Columbia |
| Source Sets | University of British Columbia |
| Language | English |
| Detected Language | English |
| Type | Text, Thesis/Dissertation |
| Rights | For non-commercial purposes only, such as research, private study and education. Additional conditions apply, see Terms of Use https://open.library.ubc.ca/terms_of_use. |
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