Optimal parametrisation of the Pariser-Parr-Pople Model for benzene and biphenyl

被引：49

作者：

Bursill, RJ ^{[1
]}

Castleton, C

Barford, W

机构：

[1] Univ New S Wales, Sch Phys, Sydney, NSW 2052, Australia

[2] Univ Sheffield, Dept Phys, Sheffield S3 7RH, S Yorkshire, England

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 294卷 / 4-5期

基金：

澳大利亚研究理事会; 英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(98)00903-8

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 obtain a parametrisation of the Pariser-Parr-Pople model of the rr-conjugated systems which is optimal for benzene, biphenyl and poly( para-phenylene). We first optimise agreement with experiment for a number of low-lying excitations of benzene, leading to a phenyl transfer integral of 2.539 eV, an on-site Coulomb energy of 10.06 eV and a relative error of 2.8%, compared with 7.4% using the standard values. We next optimise agreement for the long axis polarised optical transitions of biphenyl with absorption data, leading to a bridging bond transfer integral of 2.22 eV. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：305 / 313

页数：9

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