Cis-trans photoisomerization of azobenzene upon excitation to the S-1 state: An ab initio molecular dynamics and QM/MM study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00439875" target="_blank" >RIV/61388955:_____/12:00439875 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1117/12.930478" target="_blank" >http://dx.doi.org/10.1117/12.930478</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1117/12.930478" target="_blank" >10.1117/12.930478</a>
Alternative languages
Result language
angličtina
Original language name
Cis-trans photoisomerization of azobenzene upon excitation to the S-1 state: An ab initio molecular dynamics and QM/MM study
Original language description
The cis-trans isomerization of azobenzene upon S-1(n,pi*) excitation is studied both in gas phase and in solution. Our study is based on ab initio non-adiabatic dynamics simulations with the non-adiabatic effects included via the fewest-switches surfacehopping method with potential-energy surfaces and couplings determined on the fly. The non-adiabatic couplings have been computed based on overlaps of CASSCF wave functions. The solvent is described using classical molecular dynamics employing the quantum mechanics/molecular mechanics (QM/MM) approach. Azobenzene photoisomerization upon S-1(n,pi*) excitation occurs purely as a rotational motion of the central CNNC moiety. Two non-equivalent 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 a S-0/S-1 crossing seam located near the midpoint of both of these rotational pathways.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of SPIE. NANOENGINEERING: FABRICATION, PROPERTIES, OPTICS, AND DEVICES IX
ISBN
978-0-8194-9180-0
ISSN
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e-ISSN
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Number of pages
6
Pages from-to
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Publisher name
SPIE-INT SOC OPTICAL ENGINEERING
Place of publication
Bellingham
Event location
San Diego
Event date
Aug 14, 2012
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000312959400019