SEMI-EMPIRICAL LCAO-SCF MOLECULAR ORBITAL CALCULATIONS FOR SELECTED HOMO-SUBSTITUTED BENZENES

被引：32

作者：

FORD, B

机构：

[1] Department of Mathematics, The University of Nottingham, University Park, Nottingham

[2] Mathematics Department, Loughborough University of Technology, Loughborough, Leics.

来源：

THEORETICA CHIMICA ACTA | 1968年 / 10卷 / 04期

关键词：

D O I：

10.1007/BF00526499

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：

Methods of parameter compilation, for calculating the excited singlet energy levels of substituted benzenes using the Pariser-Parr-Pople method, are compared for selected cases. A process of optimisation is employed to achieve the best fit to the observed spectra of the mono-substituted benzenes. The optimum parameters are then used to calculate the spectra of the di- and tri-homo-substituted cases. Conclusions as to a best set of data are drawn from comparison of the calculated results with the observed spectra of the di- and tri-substituted cases. © 1968 Springer-Verlag.

引用

页码：342 / &

共 27 条

[21] A SEMI-EMPIRICAL THEORY OF THE ELECTRONIC SPECTRA AND ELECTRONIC STRUCTURE OF COMPLEX UNSATURATED MOLECULES .2. [J].