scholarly journals Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins

2016 ◽  
Vol 116 (10) ◽  
pp. 750-761 ◽  
Author(s):  
Aleksandr O. Lykhin ◽  
Danil S. Kaliakin ◽  
Gwen E. dePolo ◽  
Alexander A. Kuzubov ◽  
Sergey A. Varganov
Keyword(s):  
Transition State ◽  
Active Sites ◽  
Transition State Theory ◽  
State Theory ◽  
Nonadiabatic Transition ◽  
Theory Application

ELECTRON TRANSFER RATE UNIFORMLY VALID FROM NONADIABATIC TO ADIABATIC REGIME BASED ON THE ZHU–NAKAMURA THEORY

2006 ◽  
Vol 05 (spec01) ◽  
pp. 299-306 ◽  
Author(s):  
YI ZHAO ◽  
HIROKI NAKAMURA
Keyword(s):  
Electron Transfer ◽  
Transition State ◽  
Transfer Rate ◽  
Transition State Theory ◽  
Numerical Solutions ◽  
Present Theory ◽  
State Theory ◽  
Electron Transfer Rate ◽  
Nonadiabatic Transition ◽  
Potential Applicability

On the basis of the generalized nonadiabatic transition state theory recently introduced to remedy the crucial deficiencies of the conventional transition state theory, we have presented a new formula for electron transfer rate, which can cover the whole range from adiabatic to nonadiabatic regime in the absence of solvent dynamics control. The rate is expressed as a product of the well-known Marcus theory and a new coefficient that represents the effects of nonadiabatic transition at the crossing seam surface. The numerical comparisons are performed with different approaches and the present approach shows an excellent agreement with the quantum mechanical numerical solutions from weak to strong electronic coupling. The explanation of the experimental data of Nelsen et al. manifests the potential applicability of the present theory.

Intersystem crossing in tunneling regime: T1 → S0 relaxation in thiophosgene

2020 ◽  
Vol 22 (10) ◽  
pp. 5500-5508 ◽  
Author(s):  
Aleksandr O. Lykhin ◽  
Sergey A. Varganov
Keyword(s):  
Transition State ◽  
Quantum Tunneling ◽  
Transition State Theory ◽  
Electronic States ◽  
State Theory ◽  
Intersystem Crossing ◽  
Nonadiabatic Transition ◽  
Insight Into

The nonadiabatic transition state theory provides insight into the T1 → S0 intersystem crossing in thiophosgene driven by quantum tunneling through the barrier formed by the crossing T1 and S0 electronic states.

The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application

1999 ◽  
Vol 110 (19) ◽  
pp. 9469-9482 ◽  
Author(s):  
Qiang Cui ◽  
Keiji Morokuma ◽  
Joel M. Bowman ◽  
Stephen J. Klippenstein
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Nonadiabatic Transition

Transition state theory application to ZnO nanocluster sensitivity to H2 gas

Optik ◽  
2020 ◽  
Vol 219 ◽  
pp. 165278 ◽  
Author(s):  
Mudar Ahmed Abdulsattar ◽  
Hasan Mudar Almaroof ◽  
Nooruldeen Mudher Almaroof
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Theory Application
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