A semi-empirical method for the calculation of spin—orbit splitting in degenerate electronic states of linear polyatomic molecules

1973 ◽  
Vol 2 (5) ◽  
pp. 475-481 ◽  
Author(s):  
F.A. Grimm
Keyword(s):  
Electronic States ◽  
Empirical Method ◽  
Polyatomic Molecules ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Semi Empirical

Theoretical calculation of the electronic states with spin–orbit effects of the molecule LiCs

2009 ◽  
Vol 87 (10) ◽  
pp. 1079-1088 ◽  
Author(s):  
N. Elkork ◽  
D. Houalla ◽  
M. Korek
Keyword(s):  
Electronic States ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Semi Empirical ◽  
First Time ◽  
Pseudo Potential

The potential energy curves of the molecule LiCs have been calculated for the 55 low-lying electronic states in the Ω-representation. Using an ab initio method the calculation is based on a nonempirical pseudo-potential in the interval 3.0ao≤ R ≤ 40.0ao of the internuclear distance. The spin–orbit effects have been taken into account through a semi-empirical spin–orbit pseudo-potential added to the electrostatic Hamiltonian with Gaussian basis sets for both atoms. The spectroscopic constants have been calculated for 39 states and the components of the spin–orbit splitting have been identified for the states (2, 5)3Π and (1)3Δ. The comparison of the present results with those available in literature shows good agreement, while the other results, to the best of our knowledge, are given here for the first time.

The calculation of spin-orbit splitting and g tensors for small molecules and radicals

1973 ◽  
Vol 332 (1590) ◽  
pp. 365-384 ◽  
Keyword(s):  
Order Effects ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
First Order ◽  
Spin Orbit Splitting ◽  
Approximate Form ◽  
Firm Basis ◽  
Semi Empirical ◽  
Good Agreement

The spin-orbit coupling terms in the molecular electronic Hamiltonian have important, spectroscopically observable, effects. In states possessing an orbital degeneracy (e.g. II states of diatomic molecules) they produce a first-order splitting of the various multiplet levels; and in states which are degenerate in spin only the y give second-order effects embodied in a n effective g tensor. Owing to the complexity of the spin-orbit operators, such effects are usually discussed using simple approximate form s and semi-empirical wave-functions. In this paper, the complete operators are employed in ab initio calculations of (i) the spin-orb it splitting of the 2 II ground states of NO and CH, and (ii) the g tensors of CN and NO 2 . The results are in good agreement with experiment. Detailed analysis of the calculations indicates a firm basis for semi-empirical procedures which could easily be applied to larger molecules. The evaluation of new integrals, involving the spin-orbit operators, is discussed in an appendix.

Electronic states and spin-orbit splitting of lanthanum dimer

2011 ◽  
Vol 135 (3) ◽  
pp. 034309 ◽  
Author(s):  
Yang Liu ◽  
Lu Wu ◽  
Chang-Hua Zhang ◽  
Serge A. Krasnokutski ◽  
Dong-Sheng Yang
Keyword(s):  
Electronic States ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
Spin Orbit Splitting

Spin-orbit splitting of electronic states in semiconductor asymmetric quantum wells

1997 ◽  
Vol 55 (24) ◽  
pp. 16293-16299 ◽  
Author(s):  
E. A. de Andrada e Silva ◽  
G. C. La Rocca ◽  
F. Bassani
Keyword(s):  
Quantum Wells ◽  
Electronic States ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Asymmetric Quantum
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