Spin−Orbit Coupling and Intersystem Crossing in Conjugated Polymers:  A Configuration Interaction Description

2001 ◽  
Vol 105 (15) ◽  
pp. 3899-3907 ◽  
Author(s):  
D. Beljonne ◽  
Z. Shuai ◽  
G. Pourtois ◽  
J. L. Bredas
Keyword(s):  
Conjugated Polymers ◽  
Configuration Interaction ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

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...

scholarly journals Ultrafast intersystem-crossing in platinum containing π-conjugated polymers with tunable spin-orbit coupling

2013 ◽  
Vol 3 (1) ◽  
Author(s):  
C.-X. Sheng ◽  
S. Singh ◽  
A. Gambetta ◽  
T. Drori ◽  
M. Tong ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Tuning of spin-orbit coupling in metal-free conjugated polymers by structural conformation

2020 ◽  
Vol 4 (8) ◽  
Author(s):  
Eric Vetter ◽  
Ian VonWald ◽  
Shijia Yang ◽  
Liang Yan ◽  
Sanaz Koohfar ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Metal Free ◽  
Structural Conformation

Configuration interaction studies on the spectroscopic properties of PbO including spin–orbit coupling

2016 ◽  
Vol 25 (7) ◽  
pp. 073101 ◽  
Author(s):  
Wang Luo ◽  
Rui Li ◽  
Zhiqiang Gai ◽  
RuiBo Ai ◽  
Hongmin Zhang ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Spectroscopic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interaction Studies

Effect of vibronically induced spin-orbit coupling of electronic ππ* states on nonradiative intersystem crossing: Naphthalene

2009 ◽  
Vol 106 (4) ◽  
pp. 483-489 ◽  
Author(s):  
V. G. Klimenko ◽  
E. A. Gastilovich ◽  
S. A. Serov ◽  
R. N. Nurmukhametov
Keyword(s):  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

scholarly journals Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients

2019 ◽  
Vol 150 (1) ◽  
pp. 014106 ◽  
Author(s):  
Nicole Bellonzi ◽  
Gregory R. Medders ◽  
Evgeny Epifanovsky ◽  
Joseph E. Subotnik
Keyword(s):  
Configuration Interaction ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit
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