Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2- pyridone dimer

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00388827" target="_blank" >RIV/61388955:_____/12:00388827 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4738960" target="_blank" >http://dx.doi.org/10.1063/1.4738960</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4738960" target="_blank" >10.1063/1.4738960</a>

Result language
angličtina
Original language name
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2- pyridone dimer
Original language description
In this work, the advantages of a locally diabatic propagation of the electronic wave function in surface hopping dynamics proceeding on adiabatic surfaces are presented providing very stable results even in challenging cases of highly peaked nonadiabatic interactions. The method was applied to the simulation of transport phenomena in the stacked ethylene dimer radical cation and the hydrogen bonded 2-pyridone dimer. Systematic tests showed the reliability of the method, in situations where standard methods relying on an adiabatic propagation of the wave function and explicit calculation of the nonadiabatic coupling terms exhibited significant numerical instabilities. Investigations of the ethylene dimer radical cation with an intermolecular distance of 7.0 ? provided a quantitative description of diabatic charge trapping. For the 2-pyidone dimer, a complex dynamics was obtained: a very fast (<10 fs) initial S2/S1 internal conversion; subsequent excitation energy transfers with a chara
Czech name
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Czech description
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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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Project
<a href="/en/project/GAP208%2F12%2F0559" target="_blank" >GAP208/12/0559: Ab initio molecular dynamics with non-adiabatic and spin-orbit effects applied to time-dependent fluorescence</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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