Listar por autor "Peláez, Daniel"
Mostrando ítems 1-4 de 4
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A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.
Soto-Martín, Juan
; Peláez, Daniel; Otero-Fernández-de-Molina, Juan Carlos (AIP Publishing, 2021-01-28)
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 ... -
CASPT2 study of the electronic structure and photochemistry of protonated N -nitrosodimethylamine (NDMA-H+ ) at 453 nm
Soto-Martín, Juan; Peláez, Daniel; Algarra-González, Manuel (AIP, 2023)
In this work, we have studied the photodissociation of the protonated derivatives of N-nitrosodimethylamine [(CH3)2N–NO] with the CASPT2 method. It is found that only one of the four possible protonated species of the ... -
Conical Intersections and Intersystem Crossings Explain Product Formation in Photochemical Reactions of Aryl Azides
Soto-Martín, Juan; Otero-Fernández-de-Molina, Juan Carlos; Ávila-Ferrer, Francisco José; Peláez, Daniel (2019-01-04)
Photochemistry of 3- and 4-methoxyphenyl azide at 266 nm has been studied by means of the complete active space self-consistent field (CASSCF) and multi-configurational second-order perturbation (MS-CASPT2) methods. Minima ... -
Nitrene formation is the first step of the thermal and photochemical decomposition reactions of organic azides
Soto-Martín, Juan; Algarra-González, Manuel; Peláez, Daniel (RSC, 2022-01-31)
In this work, the decomposition of a prototypical azide, isopropyl azide, both in the ground and excited states, has been investigated through the use of multiconfigurational CASSCF and MS-CASPT2 electronic structure ...