Theoretical study of hyperpolarizabilities of aminobenzodifuranone

被引：3

作者：

Bartkowiak, W ^{[1
]}

机构：

[1] Wroclaw Univ Technol, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland

来源：

SYNTHETIC METALS | 2000年 / 109卷 / 1-3期

关键词：

aminobenzodifuranone; nonlinear optics; hyperpolarizability; solvent effects;

D O I：

10.1016/S0379-6779(99)00208-8

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The static and frequency-dependent first- (beta) and second-order (gamma) hyperpolarizability of aminobenzodifuranone (in the gas phase and in aqueous solvent) have been investigated through the semi-empirical GRINDOL molecular orbital method. The sum-over-states (SOS) and finite-field (FF) formalism was used to calculate individual components of the beta and gamma tensors. The solvent effect was included via quantum-mechanical Langevin dipoles/Monte Carlo (QM/LD/MC) approach. (C) 2000 Elsevier Science S.A. All rights reserved.

引用

页码：109 / 111

页数：3

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