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.

Theoretical study with spin-orbit effects and electronic transition moment calculation of the ion NaCs+

2008 ◽  
Vol 86 (8) ◽  
pp. 1015-1022 ◽  
Author(s):  
M Korek ◽  
K Badreddine ◽  
A R Allouche
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Theoretical Study ◽  
Electronic States ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Electronic Transition Moment ◽  
Molecular Ion

A theoretical study was done of the electronic structure of the molecular ion NaCs+. The calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potential. Gaussian basis sets were used for both atoms and spin-orbit effects were taken into account. Potential energy curves were obtained for 56 lowest electronic states for the symmetries 2∑+, 2Π, 2Δ, and Ω of the molecular ion NaCs+. The spectroscopic constants were calculated for 19 electronic states by fitting the calculated energy values to polynomials in terms of the internuclear distance r. Through the canonical functions approach the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points were calculated up to 52 vibrational levels for 6 bound states. The dipole moment were calculated in the considered range of the internuclear distance r. The comparison of the calculated values to those available in the literature shows a good agreement. PACS Nos.: 31.10.+z, 31.15.Ar, 31.50.Df, 33.15.Mt

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.

Potential curves and rovibrational energies for electronic states of the molecular ion KCs+

2002 ◽  
Vol 80 (9) ◽  
pp. 1025-1035 ◽  
Author(s):  
M Korek ◽  
A R Allouche ◽  
S N Abdul Al
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Electronic States ◽  
Oscillator Strengths ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Molecular Ion ◽  
Wide Range ◽  
Potential Curves

The KCs+ molecular ion potential curves are investigated over a wide range of internuclear distance for electronic states described in a 2Λ(+) representation (neglecting the spin-orbit effect) as well as in an Ω(+) representation (including the spin-orbit effect). This calculation has been done in a one active electron approach by using an ab initio method based on non-empirical pseudopotentials with core-valence effect taken into account through parameterized l-dependent polarization potentials. Gaussian basis sets have been used for both atoms, and spin-orbit effects have been taken into account through a semiempirical spin-orbit pseudopotential. The canonical functions approach is used to do a rovibrational study by calculating the eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constants Dv (up to 106 vibrational levels), and the spectroscopic constants are deduced for six bound states. The permanent and transition dipole moment functions have been derived for transitions between the bound states 2 Σ+ and 2Π as well as the oscillator strengths for the transitions v = 0, 10, 20, and Δ v = 0, 1, 2, ..., 6. To the best of our knowledge neither theoretical nor experimental data are available in the literature for the molecular ion KCs+. Extensive tables of Ev, Bv, Dv, and the energy values versus internuclear distance are displayed at the following address: http://hplasim2.univ-lyon1.fr/allouche/kcsplus.html. PACS Nos.: 33.15Dj, 33.20wr

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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