ELECTRONIC WAVEFUNCTIONS AND STATES OD DIATOMIC MOLECULES AT LARGE ATOMIC DISTANCES

被引：57

作者：

UMANSKIJ, SJ

NIKITIN, EE

机构：

[1] Institut für Chemische Physik, Akademie der Wissenschaften der UdSSR, Moskau

来源：

THEORETICA CHIMICA ACTA | 1969年 / 13卷 / 02期

关键词：

D O I：

10.1007/BF00533432

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：

A systematic procedure for the computation of matrix elements of the electronic energy for systems of two interacting atoms at a large, constant distance is given. In the interaction operator the terms for spin-orbit coupling, polarization and exchange are taken into account. - As basis functions molecular wave functions of coupling according to type a and c after Hund are used. Particular care is taken in the case of atoms with open p-shells. © 1969 Springer-Verlag.

引用

页码：91 / &

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