Franck-Condon spectral calculations on trans-hydroquinone

Patwari, G. N. ; Wategaonkar, S. ; Durga Prasad, M. (2001) Franck-Condon spectral calculations on trans-hydroquinone Chemical Physics Letters, 344 (1-2). pp. 229-235. ISSN 0009-2614

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In this Letter we present an application of the correlation function approach to calculate the Franck-Condon spectra of polyatomic molecules. A coupled-cluster method was used for the time propagation of the wavefunction using a quadratic Hamiltonian. The dispersed fluorescence spectra from various single vibronic excitations of trans-hydroquinone were calculated and compared with the experimentally observed spectra. The agreement between the calculated and experimental spectra was found to be excellent after some empirical adjustments to the potential displacements.

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Deposited On:25 Jan 2012 13:13
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