Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case

J Chem Phys. 2005 Mar 22;122(12):124506. doi: 10.1063/1.1870812.

Abstract

In this paper we extend the perturbed matrix method by explicitly including the nuclear degrees of freedom, in order to treat quantum vibrational states in a perturbed molecule. In a previous paper we showed how to include, in a simple way, nuclear degrees of freedom for the calculation of molecular polarizability. In the present work we extend and generalize this approach to model vibroelectronic transitions, requiring a more sophisticated treatment.