ROLE OF THE LOW-LYING 2-ELECTRON EXCITED (1)A(G) STATES OF C-60 IN CONTRIBUTING TO ITS HYPERPOLARIZABILITY-GAMMA

被引：5

作者：

HARA, T ^{[1
]}

NOMURA, Y ^{[1
]}

NARITA, S ^{[1
]}

SHIBUYA, T ^{[1
]}

机构：

[1] SHINSHU UNIV, FAC TEXT SCI & TECHNOL, DEPT CHEM, UEDA, NAGANO 386, JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 240卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(95)00573-M

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 role of the low-lying two-electron excited (1)A(g) states of C-60 in contributing to its hyperpolarizability gamma is investigated by singly and doubly excited CI calculations in the semi-empirical CNDO/S approximation. It is found that inclusion of the doubly excited configurations is essential in evaluating gamma. The calculated values of gamma(zzzz)(-3 omega; omega, omega, omega) at wavelengths of infinity, 1.9, 1.83 mu m sufficiently far from the first resonance are in reasonable agreement with experiment.

引用

页码：610 / 614

页数：5

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