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.

引用

页码：1909 / 1929

页数：21

共 29 条

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[7] THEORETICAL INSIGHTS RELATING TO PHOTOELECTRON-SPECTRA OF GASEOUS HALIDES OF GROUP 2B METALS
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[8] DIRAC-FOCK ONE-CENTER CALCULATIONS - MOLECULES CUH, AGH AND AUH INCLUDING P-TYPE SYMMETRY FUNCTIONS
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PYYKKO, P
[J]. CHEMICAL PHYSICS LETTERS, 1976, 39 (02) : 300 - 303
[9] RELATIVISTIC AND NONRELATIVISTIC HARTREE-FOCK ONE-CENTER EXPANSION CALCULATIONS FOR SERIES CH4 TO PBH4 WITHIN SPHERICAL APPROXIMATION
DESCLAUX, JP
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[J]. CHEMICAL PHYSICS LETTERS, 1974, 29 (04) : 534 - 539
[10] Eland J. H. D., 1970, INT J MASS SPECTROM, V4, P37

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