Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case.
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.
Amadei
Andrea
A
Dipartimento di Scienze e Tecnologie Chimiche, Universita di Roma Tor Vergata, via della Ricerca Scientifica 1, 00133 Roma, Italy. andrea.amadei@uniroma2.it
Marinelli
Fabrizio
F
D'Abramo
Marco
M
D'Alessandro
Maira
M
Anselmi
Massimiliano
M
Di Nola
Alfredo
A
Aschi
Massimiliano
M