Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00376935" target="_blank" >RIV/61388963:_____/12:00376935 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ct200714h" target="_blank" >http://dx.doi.org/10.1021/ct200714h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct200714h" target="_blank" >10.1021/ct200714h</a>
Alternative languages
Result language
angličtina
Original language name
Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy
Original language description
Transfers of polarizability, dipole, and energy derivatives from smaller fragments enable extension of ab initio vibrational spectral simulations to larger molecules. The accuracy of the transfer, however, varies according to the molecule and the tensortype. Recent works (J. Chem. Theory Comput. 2011, 7, 1867 and Coll. Czech. Chem. Commun. 2011, 76, 567) questioned the accuracy of the tensor transfer for Raman optical activity (ROA) spectra. To estimate relative errors, the current study systematicallycompares transfer properties for four spectral types (ROA, Raman, vibrational circular dichroism (VCD), and infrared absorption (IR)). As test molecules, polyglycine and polyproline peptides in polyproline II and alpha-helical conformations were used. The results indicate that the discrepancies could be caused by variation of the transfer parameters but not by fundamental differences in the ROA tensor properties. In particular, when done consistently, the transferred electric and magnet
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
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 Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
8
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
977-985
UT code for WoS article
000301396300022
EID of the result in the Scopus database
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