dc.creator Kim, Boris F. en_US dc.creator Bohandy, Joseph en_US dc.creator Adrian, F. J. en_US dc.date.accessioned 2006-06-15T14:41:15Z dc.date.available 2006-06-15T14:41:15Z dc.date.issued 1981 en_US dc.identifier 1981-RF-4 en_US dc.identifier.uri http://hdl.handle.net/1811/11630 dc.description This work supported by U. S. Public Health Services Grant $\#$21897-06, National Institute of General Medical Sciences. en_US dc.description Author Institution: en_US dc.description.abstract The application of the Herzberg-Teller theory of vibronic transition moments is examined. The contribution of the Herzberg-Teller mechanism to the transition moment induced by a normal vibration Q, may be written. $$\bar{M}_{1j}= \left\langle \left(\frac{\partial \phi_{1}}{\partial Q} \right)_{Q_{0}} |Q\bar{r}|\quad\psi_{j}\right\rangle +\left\langle \phi_{1}\quad|\bar{r}Q|\left(\frac{\partial \psi_{1}}{\partial Q}\right)_{Q_{0}}\right\rangle.$$ The evaluation of this expression usually depends upon an expansion of the partial derivatives of the electronic parts of the wavefunctions in terms of the set of electronic wavefunctions based upon the equilibrium nuclear configuration. This set of wavefunctions is incomplete since it does not include the wavefunctions obtained from nuclear configurations displaced from equilibrium. We have shown by a simple example that this curtailment of the set of wavefunctions in the expansion can produce significant errors in the calculation of the transition matrix. A method to account for the contribution of the displaced wavefunctions in pi molecular orbital theory is presented, and the results applied to a simple example. en_US dc.format.extent 97737 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title VIBRONIC TRANSITION MOMENTS en_US dc.type article en_US
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