dc.creator Faulkner, Thomas R. en_US dc.creator Richardson, F. S. en_US dc.date.accessioned 2006-06-15T14:04:33Z dc.date.available 2006-06-15T14:04:33Z dc.date.issued 1978 en_US dc.identifier 1978-RD-09 en_US dc.identifier.uri http://hdl.handle.net/1811/10498 dc.description Author Institution: Department of Chemistry, University of Virginia en_US dc.description.abstract Two 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.extent 144586 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title TWO METHODS FOR THE CALCULATION OF POLYATOMIC FRANCK-CONDON INTEGRALS: APPLICATION TO THE $^{1}A_{1g} - ^{1}B_{2u}$ ABSORPTION BAND OF BENZENE en_US dc.type article en_US
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