Electronically excited-state properties and predissociation mechanisms of phosphorus monofluoride: A theoretical study including spin–orbit coupling

2012 ◽  
Vol 137 (1) ◽  
pp. 014313 ◽  
Author(s):  
Le Yu ◽  
Wensheng Bian
Keyword(s):  
Excited State ◽  
Theoretical Study ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electronically Excited State ◽  
Electronically Excited

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.

Laser cooling of copper monofluoride: a theoretical study including spin–orbit coupling

RSC Advances ◽  
2016 ◽  
Vol 6 (102) ◽  
pp. 100568-100576 ◽  
Author(s):  
Mingkai Fu ◽  
Jianwei Cao ◽  
Haitao Ma ◽  
Wensheng Bian
Keyword(s):  
Laser Cooling ◽  
Theoretical Study ◽  
Branching Ratios ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Effects ◽  
Radiative Lifetimes

A laser cooling scheme is proposed for CuF by including the spin–orbit coupling effects, and based on our calculated radiative lifetimes and vibrational branching ratios.

An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected method for ultrafast intersystem crossing dynamics

2021 ◽  
Author(s):  
Jie Liu ◽  
Zhenggang Lan ◽  
Jinlong Yang
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Efficient Implementation ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

We implement spin-orbit couplings (SOC) within the framework of semiempirical orthogonalization-corrected methods (OMx). The excited-state wavefunction is generated from configuration interaction with single excitations (CIS). The SOC Hamiltonian in terms...

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