RT Journal Article
T1 A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.
A1 Soto-Martín, Juan
A1 Peláez, Daniel
A1 Otero-Fernández-de-Molina, Juan Carlos
K1 Estructura electrónica
K1 Disociación
AB The photodissociation channels of nitrosobenzene (PhNO) induced by a 255 nmphotolytic wavelength have been studied with the complete active space self-consistent(CASSCF) method and the multistate second-order multiconfigurational perturbationtheory (MS-CASPT2). It is found that there exists a triplet route for photodissociation ofthe molecule. The reaction mechanism consists on a complex cascade of nonadiabaticelectronic transitions involving triple and double conical intersections as well asintersystem crossing. Several of the relevant states (S2, S4, and S5 states) correspond todouble excitations. It is worthy to note that the last step of the photodissociation impliesan internal conversion process. The experimentally observed velocity pattern of the NOfragment is a signature of such a conical intersection.
PB AIP Publishing
YR 2021
FD 2021-01-28
LK https://hdl.handle.net/10630/28345
UL https://hdl.handle.net/10630/28345
LA eng
NO 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
NO Política de acceso abierto tomada de: https://v2.sherpa.ac.uk/id/publication/9875
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 19 ene 2026