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Author Feitoza, Luan ♦ Silveira, Orlando ♦ Castro, Marcos A. ♦ Leão, Salviano A. ♦ Fonseca, Tertius L.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ALUMINIUM PHOSPHIDES ♦ COMPARATIVE EVALUATIONS ♦ CORRECTIONS ♦ HARMONIC GENERATION ♦ MOLECULAR CLUSTERS ♦ NONLINEAR OPTICS ♦ PERTURBATION THEORY ♦ POLARIZABILITY ♦ REFRACTIVE INDEX
Abstract In this work, we report results of vibrational corrections to the second hyperpolarizabilities of Al{sub 2}P{sub 2}, Al{sub 3}P{sub 3}, Al{sub 4}P{sub 4}, Al{sub 6}P{sub 6}, and Al{sub 9}P{sub 9} clusters. The vibrational corrections were calculated through the perturbation theoretic method of Bishop and Kirtman and also using a variational methodology at the second order Møller-Plesset perturbation theory level with the aug-cc-pVDZ basis set. Results show that the vibrational corrections are important, accounting for more than half of the corresponding electronic second hyperpolarizabilities at the static limit. Comparisons between results obtained through both methods show very good agreements for the terms [α{sup 2}] and [μβ] but significant differences for the term [μ{sup 2}α]. Dynamic vibrational corrections to the second hyperpolarizabilities related to the dc-second harmonic generation, intensity dependent refractive index, and dc-Kerr nonlinear optical processes are also reported.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-12-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 22


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