Practical PPP molecular orbital calculations of absorption maxima of quinones

被引：4

作者：

Hiruta, K

Tokita, S

Nishimoto, K

机构：

[1] Saitama Univ, Fac Engn, Dept Appl Chem, Urawa, Saitama 338, Japan

[2] Inst Fundamental Chem, Sakyo Ku, Kyoto 606, Japan

来源：

DYES AND PIGMENTS | 1998年 / 38卷 / 1-3期

关键词：

PPP MO calculations; new-gamma; linear para acenoquinone; first pi-pi* absorption band; spectroactive portion;

D O I：

10.1016/S0143-7208(97)00078-8

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

In order to calculate the excitation energies of linear para acenoquinones (LPAs) more accurately by Pariser-Parr-Pople molecular orbital (PPP MO) method, the spectrochemical softness parameter k of a novel two centre electron repulsion integral new-gamma are evaluated based on spectroactive portion (SP) in a molecular framework. SP is defined as the longest acene portion, including a quinonoid ring of LPAs. The calculated results using the new-gamma are greatly improved compared with those using the conventional Nishimoto-Mataga gamma function. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：165 / 172

页数：8

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