Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

Santoro, Fabrizio; Lami, Alessandro; Improta, Roberto; Barone, Vincenzo

doi:10.1063/1.2721539

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Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

Published in The Journal of Chemical Physics • May 9, 2007

Authors:

Fabrizio Santoro

Alessandro Lami

Roberto Improta

Abstract

The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky rotation of the normal modes and the effect of thermal excitation. The method automatically selects the relevant vibronic contributions to the spectrum, indepen...

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