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

• DOI: 10.1063/1.1870812
• Publication Date: 2005-03-28T23:01:44Z
• Authors: Andrea Amadei; Fabrizio Marinelli; Marco D’Abramo; Maira D’Alessandro; Massimiliano Anselmi; Alfredo Di Nola; Massimiliano Aschi
• Keywords: Molecular dynamic; 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; Vibrational state; Approximation theory; Molecular systems, Theoretical modeling, Vibrational states, Vibroelectronic quantum states; Computer simulation; Matrix algebra; 01 natural sciences; Hamiltonian; Molecular system; Vibroelectronic quantum state; Mathematical model; Quantum theory; 0103 physical sciences; Perturbation technique; Carbon monoxide; Theoretical modeling; Settore CHIM/02 - CHIMICA FISICA

In this paper we extend the perturbed matrix method by explicitly including nuclear degrees of freedom, in order to treat quantum vibrational states a molecule. previous showed how include, simple way, freedom for calculation molecular polarizability. present work and generalize approach model vibroelectronic transitions, requiring more sophisticated treatment.