2026-06-01T03:35:22Zhttps://riuma.uma.es/rest/oai/requestoai:riuma.uma.es:10630/283452026-02-03T11:14:45Zcom_10630_2254col_10630_37953
RIUMA. Repositorio Institucional de la Universidad de Málaga
author
Soto-Martín, Juan
author
Peláez, Daniel
author
Otero-Fernández-de-Molina, Juan Carlos
2023-12-19T09:11:00Z
2023-12-19T09:11:00Z
2021-01-28
Juan Soto, Daniel Peláez, Juan C. Otero; A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics. J. Chem. Phys. 28 January 2021; 154 (4): 044307. https://doi.org/10.1063/5.0033181
https://hdl.handle.net/10630/28345
10.1063/5.0033181 Tipo
The photodissociation channels of nitrosobenzene (PhNO) induced by a 255 nm
photolytic wavelength have been studied with the complete active space self-consistent
(CASSCF) method and the multistate second-order multiconfigurational perturbation
theory (MS-CASPT2). It is found that there exists a triplet route for photodissociation of
the molecule. The reaction mechanism consists on a complex cascade of nonadiabatic
electronic transitions involving triple and double conical intersections as well as
intersystem crossing. Several of the relevant states (S2, S4, and S5 states) correspond to
double excitations. It is worthy to note that the last step of the photodissociation implies
an internal conversion process. The experimentally observed velocity pattern of the NO
fragment is a signature of such a conical intersection.
eng
Estructura electrónica
Disociación
A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.
journal article
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5 CASSCF and CASPT2 study of nitrosobenzene.pdf