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Title: Vibrational corrections to the second hyperpolarizabilities of Al{sub n}P{sub n} clusters

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.

Authors:
 [1];  [2]; ; ; ;  [1]
  1. Instituto de Física, Universidade Federal de Goiás, CP 131, 74001-970 Goiânia, Goiás (Brazil)
  2. (Brazil)
Publication Date:
OSTI Identifier:
22493312
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALUMINIUM PHOSPHIDES; COMPARATIVE EVALUATIONS; CORRECTIONS; HARMONIC GENERATION; MOLECULAR CLUSTERS; NONLINEAR OPTICS; PERTURBATION THEORY; POLARIZABILITY; REFRACTIVE INDEX

Citation Formats

Feitoza, Luan, Instituto Federal de Brasília–IFB, Campus Planaltina, 73380-900 Brasília, DF, Silveira, Orlando, Castro, Marcos A., E-mail: mcastro1@ufg.br, Leão, Salviano A., and Fonseca, Tertius L. Vibrational corrections to the second hyperpolarizabilities of Al{sub n}P{sub n} clusters. United States: N. p., 2015. Web. doi:10.1063/1.4936582.
Feitoza, Luan, Instituto Federal de Brasília–IFB, Campus Planaltina, 73380-900 Brasília, DF, Silveira, Orlando, Castro, Marcos A., E-mail: mcastro1@ufg.br, Leão, Salviano A., & Fonseca, Tertius L. Vibrational corrections to the second hyperpolarizabilities of Al{sub n}P{sub n} clusters. United States. doi:10.1063/1.4936582.
Feitoza, Luan, Instituto Federal de Brasília–IFB, Campus Planaltina, 73380-900 Brasília, DF, Silveira, Orlando, Castro, Marcos A., E-mail: mcastro1@ufg.br, Leão, Salviano A., and Fonseca, Tertius L. Mon . "Vibrational corrections to the second hyperpolarizabilities of Al{sub n}P{sub n} clusters". United States. doi:10.1063/1.4936582.
@article{osti_22493312,
title = {Vibrational corrections to the second hyperpolarizabilities of Al{sub n}P{sub n} clusters},
author = {Feitoza, Luan and Instituto Federal de Brasília–IFB, Campus Planaltina, 73380-900 Brasília, DF and Silveira, Orlando and Castro, Marcos A., E-mail: mcastro1@ufg.br and Leão, Salviano A. and Fonseca, Tertius L.},
abstractNote = {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.},
doi = {10.1063/1.4936582},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 22,
volume = 143,
place = {United States},
year = {2015},
month = {12}
}