The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00364667" target="_blank" >RIV/61388963:_____/11:00364667 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.3521498" target="_blank" >http://dx.doi.org/10.1063/1.3521498</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.3521498" target="_blank" >10.1063/1.3521498</a>

Result language
angličtina
Original language name
The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study
Original language description
Ab initio surface hopping dynamics calculations were performed for the biologically relevant tautomer of guanine in gas phase excited into the first .pi.pi.* state. The results show that the complete population of UV-excited molecules returns to the ground state following an exponential decay within -220 fs. This value is in good agreement with the experimentally obtained decay times of 148 and 360 fs. No fraction of the population remains trapped in the excited states. The internal conversion occurs inthe ??*state at two related types of conical intersections strongly puckered at the C2 atom. Only a small population of about 5% following an alternative pathway via a .pi.pi.* state was found in the dynamics.
Czech name
—
Czech description
—

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
—

Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)