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Vibrational second hyperpolarizability of CH4-nFn molecules with n=0-4

机译：n = 0-4的CH4-nFn分子的振动第二超极化性

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The frequency-dependent vibrational second hyperpolarizability of CH4-nFn molecules with n =0-4 has been computed for the most common nonlinear optical (NLO) processes by adopting the perturbation approach due to Bishop and Kirtman [J. Chem. Phys. 95, 2646 (1991)]. These calculations have been performed by using the Sadlej atomic basis set with the Hartree-Fock technique as well as with the Moller-Plesset second order perturbation theory (MP2) procedure. The inclusion of electron correlation and of the first-order mechanical and electrical anharmonicities turn out to be of quantitative importance for most quantities. In particular, it permits us to improve the agreement with the experimental data for the difference between the anisotropic dc-Kerr and mean electric-field-induced second harmonic generation (ESHG) vibrational second hyperpolarizability of CF4. With the exception of the small ESHG vibrational second hyperpolarizability the infinite optical frequency method turns out to be a satisfactory approximation for evaluating the vibrational NLO responses. (C) 1998 American Institute of Physics. [S0021-9606(98)30347-5]. [References: 35]
机译：通过Bishop和Kirtman提出的摄动方法，对于最常见的非线性光学（NLO）过程，已经计算出了n = = 0-4的CH4-nFn分子的频率依赖的振动第二超极化率[J.化学物理95，2646（1991）]。这些计算是通过使用具有Hartree-Fock技术以及Moller-Plesset二阶摄动理论（MP2）程序的Sadlej原子基础集进行的。对于大多数量而言，包含电子相关性以及一阶机械和电气非谐性被证明在数量上很重要。特别是，它允许我们改善与各向异性dc-Kerr和CF4的平均电场感应二次谐波产生（ESHG）振动二次超极化性之间的差异的实验数据的一致性。除了较小的ESHG振动第二超极化率之外，无限光频率方法被证明是评估振动NLO响应的令人满意的近似值。 （C）1998美国物理研究所。 [S0021-9606（98）30347-5]。 [参考：35]

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