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An ab initio calculation of the potential energy curves of some excited electronic states of OH Easson, Ian Whiteman
Abstract
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).
Item Metadata
Title |
An ab initio calculation of the potential energy curves of some excited electronic states of OH
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Creator | |
Publisher |
University of British Columbia
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Date Issued |
1971
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Description |
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).
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Genre | |
Type | |
Language |
eng
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Date Available |
2011-05-06
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Provider |
Vancouver : University of British Columbia Library
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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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DOI |
10.14288/1.0302452
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URI | |
Degree | |
Program | |
Affiliation | |
Degree Grantor |
University of British Columbia
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Campus | |
Scholarly Level |
Graduate
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Aggregated Source Repository |
DSpace
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Item Citations and Data
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.