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, A., Marinelli, F., D'Abramo, M., D'Alessandro, M., Anselmi, M., Di Nola, A., et al. (2005). Theoretical modeling of vibroelectronic quantum states in complex molecular systems: Solvated carbon monoxide, a test case. THE JOURNAL OF CHEMICAL PHYSICS, 122(12), 1-10 [10.1063/1.1870812].

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

AMADEI, ANDREA;
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.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - Chimica Fisica
English
Approximation theory; Carbon monoxide; Computer simulation; Hamiltonians; Mathematical models; Matrix algebra; Molecular dynamics; Perturbation techniques; Molecular systems; Theoretical modeling; Vibrational states; Vibroelectronic quantum states; Quantum theory
Amadei, A., Marinelli, F., D'Abramo, M., D'Alessandro, M., Anselmi, M., Di Nola, A., et al. (2005). Theoretical modeling of vibroelectronic quantum states in complex molecular systems: Solvated carbon monoxide, a test case. THE JOURNAL OF CHEMICAL PHYSICS, 122(12), 1-10 [10.1063/1.1870812].
Amadei, A; Marinelli, F; D'Abramo, M; D'Alessandro, M; Anselmi, M; Di Nola, A; Aschi, M
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2108/34952
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