CALCULATION OF SPIN-ORBIT COUPLING CONSTANTS IN DIATOMIC MOLECULES FROM HARTREE-FOCK WAVE FUNCTIONS

被引:31
作者
WALKER, TEH
RICHARDS, WG
机构
[1] Physical Chemistry Laboratory, Oxford, South Parks Road
来源
PHYSICAL REVIEW | 1969年 / 177卷 / 01期
关键词
D O I
10.1103/PhysRev.177.100
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Spin-orbit coupling constants are calculated from Hartree-Fock wave functions of diatomic molecules using the Dirac Hamiltonian. For first-row diatomic hydrides, agreement with experiment is good (∼5%) provided that two-electron integrals are considered. These two-electron integrals may be interpreted as providing a shielding of the nuclear charge; they reduce the computed value of the coupling constant from that found from simple Zr3 terms. The applications to II2 states of BeH, CH, and OH are specifically considered. © 1969 The American Physical Society.
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页码:100 / &
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