Low-lying states of MX2 (M = Ag, Au; X = Cl, Br and I) with coupled-cluster approaches: effect of the basis set, high level correlation and spin–orbit coupling

2020 ◽  
Vol 22 (45) ◽  
pp. 26178-26188
Author(s):  
Xingxing Pang ◽  
Minggang Guo ◽  
Zhifan Wang ◽  
Fan Wang
Keyword(s):  
Electron Correlation ◽  
Orbit Coupling ◽  
Basis Set ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
High Level ◽  
Correlation Level

Spin–orbit coupling, electron correlation level and basis set are important in describing Renner–Teller and pseudo-Jahn–Teller effects and properties of MX2.

Quasistationary upper-well states of E×E Jahn–Teller systems with spin-orbit coupling

2007 ◽  
Vol 332 (2-3) ◽  
pp. 243-248 ◽  
Author(s):  
Leonid V. Poluyanov ◽  
Sabyashachi Mishra ◽  
Wolfgang Domcke
Keyword(s):  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller

Atomic-scale Evidence of Local Kondo Scattering in a 4d-electron Ruthenate Ultrathin Film

2021 ◽  
Author(s):  
Chuangye Song ◽  
Tao Bo ◽  
Xin Liu ◽  
Pengjie Guo ◽  
Sheng Meng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Surface Structure ◽  
Electron Correlation ◽  
Transition Metal Oxide ◽  
Orbit Coupling ◽  
Atomic Scale ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Reconstructed Surface

Perovskite SrRuO3 is a unique 4d transition metal oxide with coexisting spin-orbit coupling (SOC) and electron-electron correlation. However, intrinsic, non-reconstructed surface structure of SrRuO3 has not been reported so far....

scholarly journals The role of spin–orbit effects in the mobility of N+ ions moving in a helium gas at low temperature

2020 ◽  
Vol 74 (7) ◽  
Author(s):  
Lamia Aïssaoui ◽  
Peter J. Knowles ◽  
Moncef Bouledroua
Keyword(s):  
Low Temperature ◽  
Cross Sections ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Temperature Model ◽  
Helium Gas ◽  
Spin Orbit Interactions ◽  
High Level

Abstract The mobility of N+ ions in ground-state helium gas at very low temperature is examined with explicit inclusion of spin–orbit coupling effects. The ionic kinetics is treated theoretically with the three-temperature model. The N+–He interaction potentials, including spin–orbit coupling, are determined using high-level ab initio calculations. Then, the classical and quantal transport cross sections, both needed in the computation of the mobility coefficients, are calculated in terms of the collisional energy of the N+–He system. The numerical results, at temperature 4.3 K, show the spin–orbit interactions have negligible effect on the mobility coefficients. Graphical abstract

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