Show simple item record

dc.creatorFaulkner, Thomas R.en_US
dc.creatorRichardson, F. S.en_US
dc.date.accessioned2006-06-15T14:04:33Z
dc.date.available2006-06-15T14:04:33Z
dc.date.issued1978en_US
dc.identifier1978-RD-09en_US
dc.identifier.urihttp://hdl.handle.net/1811/10498
dc.descriptionAuthor Institution: Department of Chemistry, University of Virginiaen_US
dc.description.abstractTwo theoretical/computational approaches to the calculation of polyatomic Franck-Condon integrals are presented. The first method uses an intermediate transformation of the normal coordinates in both the ground and excited electronic states. This transformation effectively removes any Duschinsky mixing and allows the multi-dimensional Franck-Condon Integral to be reduced to a sum of products of simple one-dimensional integrals. The second method uses standard contact transformation-perturbation theory to develop the vibrational wavefunctions of the excited electronic state in terms of the ground electronic state vibrational wave-functions. The polyatomic Franck-Condon integral can then be evaluated using harmonic oscillator integrals involving only the ground electronic state normal coordinates and moment. Both methods are applied in the calculation of the relative intensities of the A series of the forbidden $^{1}A_{1g} \rightarrow\ ^{1}B_{2u}$ absorption band of benzene. The advantages and disadvantages of both methods are discussed and compared.en_US
dc.format.extent144586 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTWO METHODS FOR THE CALCULATION OF POLYATOMIC FRANCK-CONDON INTEGRALS: APPLICATION TO THE $^{1}A_{1g} - ^{1}B_{2u}$ ABSORPTION BAND OF BENZENEen_US
dc.typearticleen_US


Files in this item

Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record