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.
2005
Molecular systems, Theoretical modeling, Vibrational states, Vibroelectronic quantum states
01 Pubblicazione su rivista::01a Articolo in rivista
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]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/364422
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