Photodynamics simulations of thymine: relaxation into the first excited singlet state

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F09%3A00334356" target="_blank" >RIV/61388963:_____/09:00334356 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Photodynamics simulations of thymine: relaxation into the first excited singlet state

Original language description

Ab initio nonadiabatic dynamics simulations are reported for thymine with focus on the S2 to S1 deactivation using the state-averaged CASSCF method. The photodynamical process starts with a fast (<100 fs) planar relaxation from the S2 pipi* state into the piOpi* minimum of the S2 state. The time in reaching the S2/S1 intersections, through which thymine can deactivate to S1, is delayed by both the change in character between the states as well as the flatness of the S2 surface. The present dynamics simulations show that not only the piOpi* S2 trapping but also the trapping in the npi* S1 minimum contribute to the elongation of the excited state lifetime of thymine.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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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

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

113

Issue of the periodical within the volume

45

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000271428100044

EID of the result in the Scopus database

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