The influence of spin–orbit coupling, Duschinsky rotation and displacement vector on the rate of intersystem crossing of benzophenone and its fused analog fluorenone: a time dependent correlation function based approach

2020 ◽  
Vol 22 (42) ◽  
pp. 24399-24409
Author(s):  
Pijush Karak ◽  
Swapan Chakrabarti
Keyword(s):  
Correlation Function ◽  
Displacement Vector ◽  
Orbit Coupling ◽  
Time Dependent ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Complex Combination ◽  
Dependent Correlation ◽  
Mode Mixing

A time dependent correlation function based study reveals that the rate of intersystem crossing of benzophenone and its fused analog, fluorenone is governed by a complex combination of spin–orbit coupling, displacements and Duschinsky mode mixing.

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

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...

Intersystem crossing driven by vibronic spin–orbit coupling: a case study on psoralen

2007 ◽  
Vol 9 (38) ◽  
pp. 5209 ◽  
Author(s):  
Jörg Tatchen ◽  
Natalie Gilka ◽  
Christel M. Marian
Keyword(s):  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

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

Theoretical study of spin-orbit coupling and intersystem crossing in the two-state reaction between Nb(NH2)3 and N2O

2012 ◽  
Vol 55 (1) ◽  
pp. 158-166 ◽  
Author(s):  
LingLing Lv ◽  
XiaoFang Wang ◽  
YuanCheng Zhu ◽  
XinWen Liu ◽  
YongCheng Wang
Keyword(s):  
Theoretical Study ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Spin-orbit coupling in the intersystem crossing of the ring-opened oxirane biradical

1995 ◽  
Vol 55 (1) ◽  
pp. 23-34 ◽  
Author(s):  
Sören Knuts ◽  
Boris F. Minaev ◽  
Olav Vahtras ◽  
Hans Ågren
Keyword(s):  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit
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