Photodynamic behavior of electronic coupling in a N-methylformamide dimer

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00444366" target="_blank" >RIV/61388963:_____/15:00444366 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c4cp04573d" target="_blank" >http://dx.doi.org/10.1039/c4cp04573d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4cp04573d" target="_blank" >10.1039/c4cp04573d</a>

Result language
angličtina
Original language name
Photodynamic behavior of electronic coupling in a N-methylformamide dimer
Original language description
The excited state dynamics of a N-methylformamide dimer in complex with water molecules has been studied using the complete active space self-consistent field (CASSCF) and CAS perturbation theory to the second order (CASPT2) methods. The extent of delocalization of the first two excited states resulting from (n -> pi*) transitions on both monomers was monitored during the time course of on-the-fly surface hopping nonadiabatic dynamics. The results suggest that the excited states prefer delocalization between the two monomers in the complex. The bridging water molecules increase the magnitude of electronic coupling via through-bond interactions.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)