Photostability and solvation: photodynamics of microsolvated zwitterionic glycine

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023299" target="_blank" >RIV/60461373:22340/10:00023299 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/10:00355636 RIV/61388963:_____/10:00355636
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Photostability and solvation: photodynamics of microsolvated zwitterionic glycine
Original language description
Photoinduced processes of the zwitterionic glycine solvated with one and two water molecules were investigated using both static (CASSCF, MRCI and EOM-CCSD methods) and excited state non-adiabatic molecular dynamics (full multiple spawning method) approaches. Reaction pathways were identified and the respective yields and timescales determined. Excitation to the two lowest states, corresponding to the onset of the glycine absorption spectrum, was considered and the conformational dependence of the photochemical behavior was explored. The main processes on the femtosecond timescale are C-N dissociation producing the ammonia molecule, dissociation of hydrogen atom from the amino group and regeneration of the non-ionized glycine molecule via hydrogen transfer. It is found that the photochemical reaction yields strongly depend on the cluster conformation. A significant fraction of the electronic population is trapped in the n pi* minimum and the system deactivates only on longer timescales
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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