An approximate ab initio sum-over-states approach to the calculation of non-linear optical properties in organic molecules

被引：14

作者：

Das, GP ^{[1
]}

Dudis, DS ^{[1
]}

机构：

[1] USAF, RL, MLBP, Wright Patterson AFB, OH 45433 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 312卷 / 01期

关键词：

D O I：

10.1016/S0009-2614(99)00922-7

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：

We present an ab initio formulation of a modified sum-over-states method to perform calculations on the non-linear optical (NLO) properties for intermediate and large molecular systems. A benchmark application to the trans-octatetraene molecule is presented with comparison to other ab initio calculations. The method is also used to compute some key NLO parameters for the molecules di-alkyl-amino-nitro-stilbene and 3,4-methoxy-2,5-bis-(benzo-thiazolyl-2)thiophene treated earlier at the semi-empirical level by the present authors. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：57 / 64

页数：8

共 13 条

[1]

AGREN H, 1993, CHEM PHYS, V98, P13

[2]

Albert IDL, 1996, ACS SYM SER, V628, P116

[3] 2-PHOTON ABSORPTION AND 3RD-HARMONIC GENERATION OF DI-ALKYL-AMINO-NITRO-STILBENE (DANS) - A JOINT EXPERIMENTAL AND THEORETICAL-STUDY [J].