Počet záznamů: 1
Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence
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SYSNO ASEP 0367724 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence Tvůrce(i) de la Lande, A. (FR)
Řezáč, Jan (UOCHB-X) RID, ORCID
Lévy, B. (FR)
Sanders, B. C. (CA)
Salahub, D. R. (CA)Celkový počet autorů 5 Zdroj.dok. Journal of the American Chemical Society. - : American Chemical Society - ISSN 0002-7863
Roč. 133, č. 11 (2011), s. 3883-3894Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova decoherence ; transition state theory ; nonadiabatic reactions Vědní obor RIV CC - Organická chemie CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000288889900046 DOI 10.1021/ja107950m Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2012
Počet záznamů: 1