Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems

被引：8
|
作者：
Fukui, Hitoshi [1 ]
Nakano, Masayoshi [1 ]
Champagne, Benoit [2 ]
机构：
[1] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan
[2] Fac Univ Notre Dame Paix, Chim Theor Lab, B-5000 Namur, Belgium
来源：
CHEMICAL PHYSICS LETTERS | 2012年 / 527卷
基金：
日本学术振兴会;
关键词：
NONLINEAR-OPTICAL PROPERTIES; AB-INITIO PSEUDOPOTENTIALS; COMPLEXES; DIMERS; BONDS; POLARIZABILITIES; CHARACTER; TETRAMERS; DIPOLE; GAMMA;
D O I：
10.1016/j.cplett.2012.01.020
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 second hyperpolarizabilities (gamma) of the one-dimensional Cr(II) and Mo(II) tetrametallic systems are investigated by focusing on their dependences on the open-shell singlet characters and by comparing with those of their dimetallic analogs. Significant enhancements of gamma are observed in tetrametallic systems, which are attributed to the d sigma electrons with an intermediate open-shell character. The present results enable us to extend the concept of 'sigma-dominant third-order NLO' obtained in dimetallic transition-metal systems to general one-dimensional polymetallic systems. (C) 2012 Elsevier B. V. All rights reserved.
引用
收藏
页码：11 / 15
页数：5
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