Electronic and vibrational second hyperpolarizabilities of (MgO) n clusters

Feitoza, Luan da Silva; Castro, Marcos Antônio de; Leão, Salviano de Araujo; Fonseca,  Tertius Lima da

Electronic and vibrational second hyperpolarizabilities of (MgO) n clusters

Data

2017

Autores

Feitoza, Luan da Silva

Castro, Marcos Antônio de

Leão, Salviano de Araujo

Fonseca, Tertius Lima da

Resumo

In this work, we report results for the static second hyperpolarizability of magnesium oxide clusters including electronic and vibrational contributions. The comparison between second-order Møller-Plesset (MP2) perturbation theory and coupled cluster results to the electronic contribution points out that MP2 is a suitable method to compute this property. When computed at the MP2 level, the electronic contribution per atom converges to approximately 5000 a.u. Vibrational corrections were computed at the MP2 level through the perturbation theoretical method of Bishop and Kirtman. Results obtained showed that the term represents around 20% of the electronic counterpart while the term is comparable to it. Modes that contribute significantly to are those in which all or part of the bond lengths simultaneously increase and decrease, leading to large polarizability derivatives. In turn, modes that provide relevant contributions to are those in which oxygen anions move in opposite directions to the magnesium cations yielding large derivatives of the dipole moment and first hyperpolarizability.

Citação

FEITOZA, Luan et al. Electronic and vibrational second hyperpolarizabilities of (MgO) n clusters. Chemical Physics Letters, New York, v. 146, e144309, 2017. DOI: 10.1063/1.4979910. Disponível em: https://pubs.aip.org/aip/jcp/article/146/14/144309/195049/Electronic-and-vibrational-second. Acesso em: 1 mar. 2024.