CALCULATION OF IONIZATION-POTENTIALS BY MANY-BODY DIAGRAMMATIC RSPT FOR OPEN-SHELL SYSTEMS WITH ONE UNPAIRED ELECTRON

被引：10

作者：

BISKUPIC, S ^{[1
]}

VALKO, L ^{[1
]}

KVASNICKA, V ^{[1
]}

机构：

[1] SLOVAK UNIV TECHNOL BRATISLAVA, FAC CHEM, DEPT MATH, CS-88037 BRATISLAVA, CZECHOSLOVAKIA

来源：

MOLECULAR PHYSICS | 1978年 / 36卷 / 06期

关键词：

D O I：

10.1080/00268977800102701

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 many-body diagrammatic Rayleigh-Schrödinger perturbation theory (RSPT) is used for the calculation of ionization potentials of open-shell systems with one unpaired electron. This theoretical approach is tested on the simple examples of NO2 and NF2 molecules described by the INDO semi-empirical hamiltonian. The first- and second-order results are presented. © 1978 Taylor & Francis Group, LLC.

引用

页码：1709 / 1719

页数：11

共 47 条

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