A SIMPLE METHOD FOR DETERMINING APPROXIMATE STATIC AND DYNAMIC VIBRATIONAL HYPERPOLARIZABILITIES

被引：152

作者：

BISHOP, DM ^{[1
]}

HASAN, M ^{[1
]}

KIRTMAN, B ^{[1
]}

机构：

[1] UNIV CALIF SANTA BARBARA,DEPT CHEM,SANTA BARBARA,CA 93106

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 10期

关键词：

D O I：

10.1063/1.469600

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：

A simple method is presented for calculating approximate static and dynamic vibrational hyperpolarizabilities. It involves determining electrical properties in the presence of a static field with and without geometry optimization. This method is readily applicable to all tenser components of a general polyatomic molecule. (C) 1995 American Institute of Physics.

引用

页码：4157 / 4159

页数：3

共 22 条

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[4] COMPACT FORMULAS FOR VIBRATIONAL DYNAMIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES
BISHOP, DM
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[6] CALCULATION OF VIBRATIONAL DYNAMIC HYPERPOLARIZABILITIES FOR H2O, CO2, AND NH3
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[9] RELAXATION CONTRIBUTION TO HYPERPOLARIZABILITY - A SEMICLASSICAL MODEL
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[10] VIBRATIONAL POLARIZABILITY OF POLYACETYLENE CHAINS
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