Transmission coefficients for chemical reactions with multiple states: Role of quantum decoherence

Journal of the American Chemical Society

Volumn 133, Issue 11, 2011, Pages 3883-3894

  De La Lande, Aurélien ^a   Řezáč, Jan ^b   Lévy, Bernard ^a   Sanders, Barry C ^c   Salahub, Dennis R ^c  

^a UNIVERSITÉ PARIS SUD   (France)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^c UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DECOHERENCE; DECOHERENCE TIME; DEGREE OF FREEDOM; DEPHASING; DIOXYGEN ACTIVATION; DIOXYGENS; ELECTRON TRANSFER; ELECTRONIC COUPLING; HOPPING PROBABILITY; KEY PARAMETERS; LANDAU-ZENER THEORY; MARCUS THEORY; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SYSTEMS; MONOOXYGENASES; NEW PARAMETERS; NUCLEAR EFFECTS; PHYSICOCHEMICAL MODEL; QUANTUM DECOHERENCE; QUANTUM MECHANICAL; QUANTUM STATE; SEMICLASSICAL APPROACHES; SIMPLE MODIFICATIONS; SINGLET TRANSITIONS; TRANSITION STATE THEORIES; TRANSMISSION COEFFICIENTS;

DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; POTENTIAL ENERGY SURFACES; PROBABILITY; QUANTUM CHEMISTRY; QUANTUM OPTICS; REACTION KINETICS;

RATE CONSTANTS;

COPPER; COPPER OXIDE; UNSPECIFIC MONOOXYGENASE;

ARTICLE; CHEMICAL REACTION KINETICS; ELECTRON TRANSPORT; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; QUANTUM CHEMISTRY; QUANTUM DECOHERENCE; QUANTUM MECHANICS;

EID: 79952769347     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja107950m     Document Type: Article

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