Photodynamic behavior of electronic coupling in a N-methylformamide dimer
Result 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.
Keywords
excited state dynamicssecond order perturbation theoryquantum chemical calculations
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
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
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
18
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
12356-12364
UT code for WoS article
000353767500047
EID of the result in the Scopus database
2-s2.0-84928920144
Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2015