RT Journal Article
T1 Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory
A1 Algarra-González, Manuel
A1 Soto-Martín, Juan
K1 Disociación
K1 Estructura electrónica
AB The electronic structure of nitrobenzene(C6H5NO2) has been studied by means of the complete activespace self-consistent field (CASSCF) and multi-state second-orderperturbation (MS-CASPT2) methods. To this end, an active spaceof 20 electrons distributed in 17 orbitals has been selected toconstruct the reference wave function. In this work, we havecalculated the vertical excitation energies and the energy barrier forthe dissociation of the molecule on the ground state into phenyland nitrogen dioxide. After applying the corresponding vibrationalcorrections to the electronic energies, it is demonstrated that the MS-CASPT2//CASSCF values obtained in this work yield an excellent agreement between calculated and experimental data. In addition, other active spaces of lower size have been applied to the system in order to check the active space dependence in the results.
PB ACS Publications
YR 2021
FD 2021-10-22
LK https://hdl.handle.net/10630/23255
UL https://hdl.handle.net/10630/23255
LA eng
NO J. Phys. Chem. A 125 (2021) 9431-9437
NO UNIVERSIDAD DE MALAGA
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 20 ene 2026