CNDO/S CI calculation of spin-orbit coupling and intersystem crossing in photochemical biradical formation reaction

1981 ◽  
Vol 46 (6) ◽  
pp. 1318-1323 ◽  
Author(s):  
Boris F. Minaev ◽  
David M. Kižner
Keyword(s):  
Nuclear Polarization ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Triplet States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Formation Reaction ◽  
Chemically Induced ◽  
Singlet And Triplet States ◽  
Ci Calculation

The CNDO/S CI method has been employed to calculate potential curves for singlet and triplet states along reaction path for photolysis of cyclopentanone (dissociation of the C-C bond and biradical formation). Spin-orbit coupling between these two states and the probability of intersystem crossing (ISC) in Landau-Zener approximation were calculated. This probability has proved enough to compete with nuclear spin induced ISC process. In this way some peculiarities of chemically induced dynamic nuclear polarization in formation of products via biradicals can be qualitatively understood.

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

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.

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