Nonadiabatic Molecular Dynamics Study of the cis-trans Photoisomerization of Azobenzene Excited to the S(1) State
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F11%3A00372349" target="_blank" >RIV/61388955:_____/11:00372349 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp2013094" target="_blank" >http://dx.doi.org/10.1021/jp2013094</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp2013094" target="_blank" >10.1021/jp2013094</a>
Alternative languages
Result language
angličtina
Original language name
Nonadiabatic Molecular Dynamics Study of the cis-trans Photoisomerization of Azobenzene Excited to the S(1) State
Original language description
Ab initio nonadiabatic dynamics simulations of cis-to-trans isomerization of azobenzene upon S(1) (n-pi*) excitation are carried out employing the fewest-switches surface hopping method. Azobenzene photoisomerization occurs purely as a rotational motionof the central CNNC moiety. Two nonequivalent rotational pathways corresponding to clockwise or counterclockwise rotation are available. The course of the rotational motion is strongly dependent on the initial conditions. The internal conversion occurs via an S(0)/S(1) crossing seam located near the midpoint of both of these rotational pathways. Based on statistical analysis, it is shown that the occurrence of one or other pathway can be completely controlled by selecting adequate initial conditions.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/IAA400400810" target="_blank" >IAA400400810: Efficient methods for ab-initio non-adiabatic molecular dynamics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
41
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
11136-11143
UT code for WoS article
000295700600002
EID of the result in the Scopus database
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