About: Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/61388963:_____/11:00367724!RIV12-AV0-61388963
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Řezáč, Jan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	235856
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00367724
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	decoherence; transition state theory; nonadiabatic reactions (en)
http://linked.open.../riv/klicoveSlovo	decoherence nonadiabatic reactions transition state theory
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[7ADABDCA30C2]
http://linked.open...i/riv/nazevZdroje	Journal of the American Chemical Society
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	133
http://linked.open...iv/tvurceVysledku	Řezáč, Jan Lévy, B. Salahub, D. R. Sanders, B. C. de la Lande, A.
http://linked.open...ain/vavai/riv/wos	000288889900046
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0002-7863
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ja107950m

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 38 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software