Electronic and vibrational second hyperpolarizabilities of (MgO) n clusters

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dc.creatorFeitoza, Luan da Silva
dc.creatorCastro, Marcos Antônio de
dc.creatorLeão, Salviano de Araujo
dc.creatorFonseca, Tertius Lima da
dc.date.accessioned2024-03-07T14:36:43Z
dc.date.available2024-03-07T14:36:43Z
dc.date.issued2017
dc.description.abstractIn 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.
dc.identifier.citationFEITOZA, 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.
dc.identifier.doi10.1063/1.4979910
dc.identifier.issn0021-9606
dc.identifier.issne- 1089-7690
dc.identifier.urihttps://pubs.aip.org/aip/jcp/article/146/14/144309/195049/Electronic-and-vibrational-second
dc.language.isoeng
dc.publisher.countryEstados unidos
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleElectronic and vibrational second hyperpolarizabilities of (MgO) n clusters
dc.typeArtigo

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