Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F11%3A43882154" target="_blank" >RIV/60076658:12640/11:43882154 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c0cp01601b" target="_blank" >http://dx.doi.org/10.1039/c0cp01601b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c0cp01601b" target="_blank" >10.1039/c0cp01601b</a>
Alternative languages
Result language
angličtina
Original language name
Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
Original language description
As a starting point for our calculation of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole we used the XRD data obtained by C. Liu, Z. Wang, H. Xiao, Y. Lan, X. Li, S. Wang, Jie Tang, Z. Chen, J. Chem. Crystallogr., 2009 39 881. The structure was optimized by minimization of the forces acting on the atoms keeping the lattice parameters fixed with the experimental values. Using the relaxed geometry we have performed a comprehensive theoretical investigation of dispersion of the linear and nonlinear optical susceptibilities of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole using the full potential linear augmented plane wave method. The local density approximation by Ceperley-Alder (CA) exchange-correlation potential was applied. The full potential calculations show that this material possesses a direct energy gap of 3.4 eV for the original experimental structure and 3.2 eV for the optimized structure. We have calculated the complex's dielectric susceptibility epsilon(omega) dispersion, i
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2011
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
13
Issue of the periodical within the volume
7
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
2945-2952
UT code for WoS article
000286890500058
EID of the result in the Scopus database
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