Relation between bond-length alternation and two-photon absorption of a push-pull conjugated molecules: a quantum-chemical study

被引：55

作者：

Bartkowiak, W

Zalesny, R

Leszczynski, J

机构：

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

[2] Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA

来源：

CHEMICAL PHYSICS | 2003年 / 287卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0301-0104(02)00982-5

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 results of the semiempirical study of the structure/property relationships for the two-photon absorption cross-section (delta) of a series of prototypical pi-conjugated push-pull molecules are presented. The calculations of delta for the first charge-transfer (CT) excited state were performed as a function of the bond length alternation (BLA). The molecular hyperpolarizabilities (beta and gamma) were calculated using the finite-field (FF) method. The obtained data were analyzed based on the simple two-state models. A strong dependence of delta on the BLA parameter was noticed. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：103 / 112

页数：10

共 63 条

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