THE ULTRAVIOLET PHOTOELECTRON-SPECTRUM OF FREE-BASE PORPHYRIN REVISITED - THE PERFORMANCE OF LOCAL-DENSITY FUNCTIONAL THEORY

被引：61

作者：

GHOSH, A

ALMLOF, J

机构：

[1] Department of Chemistry, University of Minnesota, Minneapolis

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 213卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)89152-8

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：

The performance of the local density functional (LDF) method in calculating the ultraviolet photoelectron spectra (UPS) of extended conjugated systems has been explored by a case study of free-base porphyrin, for which an experimental UPS is available. Four of the lowest ionization potentials (IPs) have been computed. The LDF IPs are in significantly better agreement with experiment than large-basis ab initio IPs obtained by Koopmans' theorem or DELTASCF calculations.

引用

页码：519 / 521

页数：3

共 17 条

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