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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00367724%21RIV12-AV0-61388963
rdf:type
skos:Concept n9:Vysledek
dcterms:description
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. 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.
dcterms:title
Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence
skos:prefLabel
Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence
skos:notation
RIV/61388963:_____/11:00367724!RIV12-AV0-61388963
n9:predkladatel
n10:ico%3A61388963
n4:aktivita
n19:Z
n4:aktivity
Z(AV0Z40550506)
n4:cisloPeriodika
11
n4:dodaniDat
n8:2012
n4:domaciTvurceVysledku
n5:5993768
n4:druhVysledku
n17:J
n4:duvernostUdaju
n18:S
n4:entitaPredkladatele
n15:predkladatel
n4:idSjednocenehoVysledku
235856
n4:idVysledku
RIV/61388963:_____/11:00367724
n4:jazykVysledku
n12:eng
n4:klicovaSlova
decoherence; transition state theory; nonadiabatic reactions
n4:klicoveSlovo
n13:decoherence n13:nonadiabatic%20reactions n13:transition%20state%20theory
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[7ADABDCA30C2]
n4:nazevZdroje
Journal of the American Chemical Society
n4:obor
n11:CC
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
5
n4:rokUplatneniVysledku
n8:2011
n4:svazekPeriodika
133
n4:tvurceVysledku
Salahub, D. R. Lévy, B. Sanders, B. C. Řezáč, Jan de la Lande, A.
n4:wos
000288889900046
n4:zamer
n14:AV0Z40550506
s:issn
0002-7863
s:numberOfPages
12
n16:doi
10.1021/ja107950m