Spin−Orbit Coupling in Organic Molecules:  A Semiempirical Configuration Interaction Approach toward Triplet State Reactivity

1996 ◽  
Vol 100 (25) ◽  
pp. 10570-10579 ◽  
Author(s):  
Marcus Böckmann ◽  
Martin Klessinger ◽  
Michael C. Zerner
Keyword(s):  
Triplet State ◽  
Configuration Interaction ◽  
Organic Molecules ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interaction Approach

scholarly journals On the performance of DFT/MRCI-R and MR-MP2 in spin–orbit coupling calculations on diatomics and polyatomic organic molecules

2016 ◽  
Vol 115 (1-2) ◽  
pp. 109-137 ◽  
Author(s):  
Vladimir Jovanović ◽  
Igor Lyskov ◽  
Martin Kleinschmidt ◽  
Christel M. Marian
Keyword(s):  
Organic Molecules ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

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

Enhanced blue TADF in D-A-D type naphthyridine derivative with asymmetric carbazole-donor motif

2022 ◽  
Author(s):  
Dovydas Banevičius ◽  
Gediminas Kreiza ◽  
Rokas Klioštoraitis ◽  
Saulius Jursenas ◽  
Tomas Javorskis ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Triplet State ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Locally Excited ◽  
Donor Acceptor ◽  
State Mixing

Efficient triplet-to-singlet conversion in conventional donor-acceptor TADF compounds relies on charge-transfer (CT) and locally-excited (LE) triplet state mixing as this provides required spin-orbit coupling. In this work, asymmetric carbazole-donor motif...

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 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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