Effect of H2 binding on the nonadiabatic transition probability between singlet and triplet states of the [NiFe]-Hydrogenase active site

Journal of Physical Chemistry A

Volumn 119, Issue 6, 2015, Pages 1066-1073

  Kaliakin, Danil S ^a,b   Zaari, Ryan R ^a   Varganov, Sergey A ^a  

^a UNIVERSITY OF NEVADA   (United States)

^b SIBERIAN FEDERAL UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBABILITY; TORSIONAL STRESS;

ACTIVE-SITE MODELING; INTER-SYSTEM CROSSINGS; LANDAU-ZENER THEORY; NON-ADIABATIC TRANSITIONS; NONADIABATIC TRANSITION PROBABILITIES; POTENTIAL ENERGY CURVES; SINGLET AND TRIPLET STATE; TRIPLET ELECTRONIC STATE;

BINDING ENERGY;

HYDROGEN; HYDROGENASE; NICKEL-IRON HYDROGENASE;

CHEMISTRY; ENZYME ACTIVE SITE; METABOLISM; QUANTUM THEORY;

CATALYTIC DOMAIN; HYDROGEN; HYDROGENASE; QUANTUM THEORY;

EID: 84922774116     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp510522z     Document Type: Article

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