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. © 2005 American Institute of Physics.
Theoretical modeling of vibroelectronic quantum states in complex molecular systems: Solvated carbon monoxide, a test case / Amadei, Andrea; Marinelli, Fabrizio; D'Abramo, Marco; D'Alessandro, Maira; Anselmi, Massimiliano; DI NOLA, Alfredo; Aschi, Massimiliano. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 122:12(2005), pp. 124506-1-124506-10. [10.1063/1.1870812]
Theoretical modeling of vibroelectronic quantum states in complex molecular systems: Solvated carbon monoxide, a test case
AMADEI, andrea;D'ABRAMO, Marco;D'ALESSANDRO, Maira;ANSELMI, MASSIMILIANO;DI NOLA, Alfredo;ASCHI, Massimiliano
2005
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. © 2005 American Institute of Physics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
