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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GAP208%2F12%2F0559" target="_blank" >GAP208/12/0559: Ab initio molekulová dynamika s neadiabatickými a spinorbitálními efekty aplikovaná na časově závislou fluorescenci</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

137

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

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Kód UT WoS článku

000312491400015

EID výsledku v databázi Scopus

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