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- W2073284764 abstract "The vibrational second hyperpolarizability of acetylene, ethylene, and ethane has been computed ab initio at the restricted Hartree–Fock (RHF) and second-order Møller–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. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 871–881, 2000" @default.
- W2073284764 created "2016-06-24" @default.
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- W2073284764 date "2000-01-01" @default.
- W2073284764 modified "2023-09-29" @default.
- W2073284764 title "Hybridization effect upon the vibrational second hyperpolarizability: An ab initio study of acetylene, ethylene, and ethane" @default.
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- W2073284764 doi "https://doi.org/10.1002/1097-461x(2000)80:4/5<871::aid-qua37>3.0.co;2-2" @default.
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