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.

The sign of the spin-orbit coupling constant in (t 2 ) 5 2 T 2 states of AX + 4 ions

1988 ◽  
Vol 324 (1578) ◽  
pp. 293-294
Keyword(s):  
Open Shell ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Orbit Splitting ◽  
Atomic Spin ◽  
Spin Orbit Splitting

The spin-orbit splitting in orbitally degenerate systems with one open shell usually conforms to Hund’s third rule: that is, the splitting is regular for a less than half-filled shell, and inverted for a more than half-filled shell. The C 2 T 2 states of CF+4 and SiF+4 reported by Mason & Tuckett violate this expectation. We show below how this may occur in AX+4 ions where the dominant atomic spin-orbit coupling arises from motion around the X atoms.

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.

Large spin-orbit splitting in the conduction band of halogen (F, Cl, Br, and I) doped monolayer WS2 with spin-orbit coupling

2017 ◽  
Vol 96 (24) ◽  
Author(s):  
Shaoqiang Guo ◽  
Yuyan Wang ◽  
Cong Wang ◽  
Zilong Tang ◽  
Junying Zhang
Keyword(s):  
Conduction Band ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Large Spin

Spin–orbit splitting in graphene, silicene and germanene: Dependence on buckling

2018 ◽  
Vol 32 (05) ◽  
pp. 1850055 ◽  
Author(s):  
Ranber Singh
Keyword(s):  
Valence Band ◽  
Valence Band Maximum ◽  
Honeycomb Structure ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
Band Maximum ◽  
Honeycomb Structures ◽  
Spin Orbit Splitting

The spin–orbit splitting (E[Formula: see text]) of valence band maximum at the [Formula: see text] point is significantly smaller in 2D planner honeycomb structures of graphene, silicene, germanene and BN than that in the corresponding 3D bulk counterparts. For 2D planner honeycomb structure of SiC, it is almost same as that for 3D bulk cubic SiC. The bandgap which opens at the K and K[Formula: see text] points due to spin–orbit coupling (SOC) is very small in flat honeycomb structures of graphene and silicene, while in germanene it is about 2 meV. The buckling in these structures of graphene, silicene and germanene increases the bandgap opened at the K and K[Formula: see text] points due to SOC quadratically, while the E[Formula: see text] of valence band maximum at the [Formula: see text] point decreases quadratically with an increase in the magnitude of buckling.

Second-order spin-orbit splitting in 2Δ states of diatomic molecules

Physica ◽  
1971 ◽  
Vol 56 (2) ◽  
pp. 286-293 ◽  
Author(s):  
L. Veseth
Keyword(s):  
Diatomic Molecules ◽  
Second Order ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
Spin Orbit Splitting

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 Coupling in the O-2 Anion

1995 ◽  
Vol 50 (11) ◽  
pp. 1041-1044 ◽  
Author(s):  
J. Schiedt ◽  
R. Weinkauf
Keyword(s):  
High Resolution ◽  
Electron Energy ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Energy Analyzer ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Good Agreement

Abstract We could resolve the spin-orbit splitting of 160 ± 4 cm-1 in the 2II ground state of O2- anions by high resolution photodetachment photoelectron spectroscopy. The observed splitting is in good agreement with the theoretically derived value. Our directly measured electron affinity of O 2 is 450 ± 2 meV and deviates within experiment errors from previous values. kHz repetition rate was applied to avoid space charge and improve electron energy resolution in a time-of-flight electron energy analyzer.

Ground configuration splitting in UCl5

1977 ◽  
Vol 55 (10) ◽  
pp. 937-942 ◽  
Author(s):  
A. F. Leung ◽  
Ying-Ming Poon
Keyword(s):  
Crystal Field ◽  
Energy Levels ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Point Charge Model ◽  
X Ray Crystallography ◽  
Charge Model ◽  
Crystal Field Parameters

The absorption spectra of UCl5 single crystal were observed in the region between 0.6 and 2.4 μm at room, 77, and 4.2 K temperatures. Five pure electronic transitions were assigned at 11 665, 9772, 8950, 6643, and 4300 cm−1. The energy levels associated with these transitions were identified as the splittings of the 5f1 ground configuration under the influence of the spin–orbit coupling and a crystal field of C2v symmetry. The number of crystal field parameters was reduced by assuming the point-charge model where the positions of the ions were determined by X-ray crystallography. Then, the crystal field parameters and the spin–orbit coupling constant were calculated to be [Formula: see text],[Formula: see text], [Formula: see text], and ξ = 1760 cm−1. The vibronic analysis showed that the 90, 200, and 320 cm−1 modes were similar to the T2u(v6), T1u(v4), and T1u(v3) of an UCl6− octahedron, respectively.

Magnetic Susceptibilities of 2T2 Ions. Part 1

1972 ◽  
Vol 50 (10) ◽  
pp. 1468-1471 ◽  
Author(s):  
Alan D. Westland
Keyword(s):  
Magnetic Susceptibility ◽  
Excited State ◽  
Reduction Factor ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Magnetic Susceptibilities

An expression for the magnetic susceptibility of octahedral d1 complexes is derived exactly in terms of an orbital reduction factor k taking into account the presence of the formal 2E excited state. Sample calculations show that the improved expression gives results for susceptibility which are lower at times by several percent from those given by previous expressions. The results given by Figgis using Kotani's method are adequately precise when the spin–orbit coupling constant is no larger than ~0.1 Dq.

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