Glycine in an Electronically Excited State: Ab Initio Electronic Structure and Dynamical Calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F07%3A00018426" target="_blank" >RIV/60461373:22340/07:00018426 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/07:00085698
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Glycine in an Electronically Excited State: Ab Initio Electronic Structure and Dynamical Calculations
Original language description
The goal of this study is to explore the photochemical processes following optical excitation of the glycine molecule into its two low-lying excited states. We employed electronic structure methods at various levels to map the PES of the ground state andthe two low-lying excited states of glycine. It follows from our calculations that the photochemistry of glycine can be regarded as a combination of photochemical behavior of amines and carboxylic acid. The first channel (connected to the presence of amino group) results in ultrafast decay, while the channels characteristic for the carboxylic group occur on a longer time scale. Dynamical calculations provided the branching ratio for these channels. We also addressed the question whether conformationally dependent photochemistry can be observed for glycine. While electronic structure calculations favor this possibility, the ab initio multiple spawning (AIMS) calculations showed only minor relevance of the reaction path resulting in conf
Czech name
Glycin v elektronově excitovaných stavechj: Ab initio elektronová struktura a dynamické výpočty
Czech description
V práci byla studována fotochemie glycinu metodami teoretické chemie. Byly využity metody ab initio a ab initio kvantové dynamiky. Bylo poukázáno na význam dynamického popisu při studiu mechanismů chemických reakcí.
Classification
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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Result continuities
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)
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
111
Issue of the periodical within the volume
24
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
5259-5269
UT code for WoS article
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EID of the result in the Scopus database
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