Hybridization effect upon the vibrational second hyperpolarizability: An ab initio study of acetylene, ethylene, and ethane

Olivier Quinet, Benoît Champagne

Research output: Contribution to journalArticlepeer-review

Abstract

The vibrational second hyperpolarizability of acetylene, ethylene, and ethane has been computed ab initio at the restricted Hartree-Fock (RHF) and second-order Moller-Plesset (MP2) levels with inclusion of the first-order anharmonicity contributions. It turns out that by going from sp3 to sp carbons, [μβ]0,0, [μ2α]1,0, and [μ2α]0,1 increase substantially whereas [α2]0,0 decreases slightly. For the intensity-dependent refractive index (IDRI), this vibrational contribution amounts to 10-20% of the static electronic counterpart, whereas for the anisotropic Kerr constant it attains 50% in the case of C2H2.

Original languageEnglish
Pages (from-to)871-881
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume80
Issue number4-5
Publication statusPublished - 1 Nov 2000

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