Ab initio calculation of spin–orbit coupling constant in diatomic molecules

1980 ◽  
Vol 72 (5) ◽  
pp. 3438-3439 ◽  
Author(s):  
H. P. Trivedi ◽  
W. G. Richards
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Diatomic Molecules ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant

Spin–orbit splitting in 2Δ states of diatomic molecules

1969 ◽  
Vol 47 (23) ◽  
pp. 2727-2730 ◽  
Author(s):  
H. Lefebvre-Brion ◽  
N. Bessis
Keyword(s):  
Diatomic Molecules ◽  
Orbit Interaction ◽  
Second Order ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Good Agreement

The origin of the splitting of the 2Δ states arising from the σπ2 configuration is studied. For light diatomic molecules, the splitting is shown to arise from the spin–other–orbit interaction which gives a small negative value for the spin–orbit coupling constant A. Non-empirical calculations of A for the 2Δ states of the CH, NH+, and NO molecules are in good agreement with experiment. In heavier molecules, the spin–other–orbit interaction becomes negligible and the second-order spin–orbit effect is dominant.

Ab initio calculation on the low-lying excited states of cation including spin–orbit coupling

2013 ◽  
Vol 425 ◽  
pp. 156-161 ◽  
Author(s):  
Yanlei Liu ◽  
Hongsheng Zhai ◽  
Xiaomei Zhang ◽  
Yufang Liu
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Calculation ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit
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