Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00436032" target="_blank" >RIV/61388955:_____/14:00436032 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ct4011079" target="_blank" >http://dx.doi.org/10.1021/ct4011079</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct4011079" target="_blank" >10.1021/ct4011079</a>

Result language
angličtina
Original language name
Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
Original language description
Surface hopping dynamics methods using the coupled cluster to approximated second order (CC2), the algebraic diagrammatic construction scheme to second order (ADC(2)), and the time-dependent density functional theory (TDDFT) were developed and implemented into the program system Newton-X. These procedures are especially well-suited to simulate nonadiabatic processes involving various excited states of the same multiplicity and the dynamics in the first excited state toward an energetic minimum or up tothe region where a crossing with the ground state is found. 9H-adenine in the gas phase was selected as the test case. The results showed that dynamics with ADC(2) is very stable, whereas CC2 dynamics fails within 100 fs, because of numerical instabilities present in the case of quasi-degenerate excited states. ADC(2) dynamics correctly predicts the ultrafast character of the deactivation process. It predicts that C2-puckered conical intersections should be the preferential pathway for i
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
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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