PERTURBATION-THEORY APPROACH TO RELATIVISTIC CALCULATIONS .2. MOLECULES

被引：377
作者：
SNIJDERS, JG
BAERENDS, EJ
ROS, P
机构：
[1] Scheikundig Laboratorium der Vrije Universiteit, Amsterdam
来源：
MOLECULAR PHYSICS | 1979年 / 38卷 / 06期
关键词：
D O I：
10.1080/00268977900102941
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 perturbative treatment of relativistic effects proposed in Part I of this series is extended to molecular systems within the framework of the analytical Hartree-Fock-Slater method using a numerical integral evaluation scheme. Applications of the theory are presented for the calculation of the photoelectron spectra of I2 and HgI2. © 1979 Taylor & Francis Ltd.
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页码：1909 / 1929
页数：21
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