Performance of dynamically weighted multiconfiguration self-consistent field and spin-orbit coupling calculations of diatomic molecules of Group 14 elements

2011 ◽  
Vol 134 (2) ◽  
pp. 024108 ◽  
Author(s):  
Tao Zeng ◽  
Dmitri G. Fedorov ◽  
Mariusz Klobukowski
Keyword(s):  
Diatomic Molecules ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Group 14 ◽  
Consistent Field ◽  
Group 14 Elements ◽  
Self Consistent ◽  
Self Consistent Field

Spin-orbit interactions from self consistent field wavefunctions

1993 ◽  
Vol 80 (3) ◽  
pp. 479-502 ◽  
Author(s):  
Michael J. Bearpark ◽  
Nicholas C. Handy ◽  
Paolo Palmieri ◽  
Riccardo Tarroni
Keyword(s):  
Spin Orbit ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Spin Orbit Interactions

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.

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