Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2826380
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In the time-independent multimode approach for the determination of vibronic spectra involving strongly coupled electronic states, the equilibrium geometry and normal modes of the reference or precursor state are usually employed as the basis for the multimode expansion. This basis, while easily constructed, is generally ill-suited for determining the eigenstates of the observed species. Employing a more computationally effective basis requires the evaluation of Franck-Condon overlap integrals. Using established generalized Hermite polynomial generating function formalisms, an algorithm is developed that can efficiently determine the enormous requisite number of these overlap integrals. It is found that this flexibility in the choice of multimode basis can significantly reduce the size of the basis needed to obtain converged spectral simulations. The previously reported spectrum of the ethoxy (C2H5O) radical serves as an example of the efficacy of the new technique. (C) 2008 American Institute of Physics.
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