Growth, electronic absorption and vibrational spectral analysis of semiorganic nonlinear optical material potassium acid phthalate: A scaled quantum mechanical force field study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10139614" target="_blank" >RIV/00216208:11310/13:10139614 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.molstruc.2013.02.033" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2013.02.033</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2013.02.033" target="_blank" >10.1016/j.molstruc.2013.02.033</a>
Alternative languages
Result language
angličtina
Original language name
Growth, electronic absorption and vibrational spectral analysis of semiorganic nonlinear optical material potassium acid phthalate: A scaled quantum mechanical force field study
Original language description
The spectroscopic properties of the crystallized semiorganic nonlinear optical molecule Potassium Acid Phthalate (RAP) have been recorded and analyzed by FT-IR, Raman and UV techniques. The spectra were interpreted with the aid of normal coordinate analysis following structure optimizations and force field calculations based on density functional theory (DFT) at the B3LYP/6-311+G(d,p) level of theory. Normal coordinate calculations were performed using the DFT force field corrected by a recommended setof scaling factors yielding fairly good agreement between the observed and calculated wavenumbers. RAP is thermally stable up to 275.0 degrees C and optically transparent in the visible region.
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
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
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 Molecular Structure
ISSN
0022-2860
e-ISSN
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Volume of the periodical
1040
Issue of the periodical within the volume
květen
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
155-163
UT code for WoS article
000318961000021
EID of the result in the Scopus database
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