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

被引：0

作者：

Quinet, O ^{[1
]}

Champagne, B ^{[1
]}

机构：

[1] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2000年 / 80卷 / 4-5期

关键词：

second hyperpolarizability; electronic and vibrational contributions; ab initio RHF and MP2; anharmonicity contributions;

D O I：

10.1002/1097-461X(2000)80:4/5<871::AID-QUA37>3.3.CO;2-U

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 terms out that by going from sp(3) to sp carbons, [mu beta](0,0), [mu (2)alpha](1,0), and [mu (2)alpha](0,1) increase substantially whereas [alpha (2)](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. (C) 2000 John Wiley & Sons, Inc.

引用

页码：871 / 881

页数：11

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