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An ab initio calculation of the potential energy curves of some excited electronic states of OH

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Title: An ab initio calculation of the potential energy curves of some excited electronic states of OH
Author: Easson, Ian Whiteman
Degree Master of Science - MSc
Program Physics
Copyright Date: 1971
Subject Keywords Hydroxyl group
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).
URI: http://hdl.handle.net/2429/34322
Series/Report no. UBC Retrospective Theses Digitization Project [http://www.library.ubc.ca/archives/retro_theses/]
Scholarly Level: Graduate

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