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Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence
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SYSNO ASEP 0367724 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence Author(s) de la Lande, A. (FR)
Řezáč, Jan (UOCHB-X) RID, ORCID
Lévy, B. (FR)
Sanders, B. C. (CA)
Salahub, D. R. (CA)Number of authors 5 Source Title Journal of the American Chemical Society. - : American Chemical Society - ISSN 0002-7863
Roč. 133, č. 11 (2011), s. 3883-3894Number of pages 12 s. Language eng - English Country US - United States Keywords decoherence ; transition state theory ; nonadiabatic reactions Subject RIV CC - Organic Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000288889900046 DOI 10.1021/ja107950m Annotation A simple modification to the usual TST rate constant expression is proposed: in addition to the electronic coupling, a characteristic decoherence time τdec now also appears as a key parameter of the rate constant. This new parameter captures the idea that molecular systems, although intrinsically obeying quantum mechanical laws, behave semiclassically after a finite but nonzero amount of time (dec). This new degree of freedom allows a fresh look at the underlying physics of chemical reactions involving more than one quantum state. The ability of the proposed formula to describe the main physical lines of the phenomenon is confirmed by comparison with results obtained from density functional theory molecular dynamics simulations for a triplet to singlet transition within a copper dioxygen adduct relevant to the question of dioxygen activation by copper monooxygenases. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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