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

Andrea Amadei*
Dipartimento di Scienze e Tecnologie Chimiche, Universita di Roma "Tor Vergata," via della Ricerca Scientifica 1, 00133 Roma, Italy
Fabrizio Marinelli, Marco D'Abramo, and Maira D'Alessandro

Dipartimento di Scienze e Tecnologie Chimiche, Universita di Roma "Tor Vergata," via della Ricerca Scientifica 1, 00133 Roma, Italy and Dipartimento di Chimica, Universita di Roma "La Sapienza," P.le Aldo Moro 5, 00185 Roma, Italy

Massimiliano Anselmi and Alfredo Di Nola
Dipartimento di Chimica, Universita di Roma "La Sapienza," P.le Aldo Moro 5, 00185 Roma, Italy

Massimiliano Aschi
Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli studi dell'Aquila, via Vetoio, 67010 L'Aquila, Italy

(Received: 16 November 2004; accepted: 20 January 2005; published online: 30 March 2005)

FULL TEXT

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. (c)2005 American Institute of Physics