Nature of the n.far..pi.*transition. III. Excited-state geometries of the singly substituted methylpropenals. III. Geometry, substituent interaction, Fermi correlation, and spin-orbit coupling in T1(n,.pi.*)

1972 ◽  
Vol 94 (23) ◽  
pp. 8105-8117 ◽  
Author(s):  
Robert R. Birge ◽  
Peter A. Leermakers
Keyword(s):  
Excited State ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

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.

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...

Excited-state dynamics of a molecular dyad with two orthogonally-oriented fluorophores

2018 ◽  
Vol 20 (48) ◽  
pp. 30219-30230 ◽  
Author(s):  
Romain Letrun ◽  
Bernhard Lang ◽  
Oleksandr Yushchenko ◽  
Roland Wilcken ◽  
Denis Svechkarev ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Separation ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Excited State Dynamics

Intramolecular charge separation and enhanced spin orbit coupling explain the weak fluorescence of a T-shaped dyad comprising two strong fluorophores.

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