Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00368059" target="_blank" >RIV/61388963:_____/11:00368059 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp204943e" target="_blank" >http://dx.doi.org/10.1021/jp204943e</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp204943e" target="_blank" >10.1021/jp204943e</a>
Alternative languages
Result language
angličtina
Original language name
Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State
Original language description
In connection with the recent study of the ground electronic state of the LiH2+ molecular ion (Kraemer, W. P.; Spirko, V. Chem. Phys. 2006, 330, 190), the adiabatic threedimensional double-minimum potential enery surface of the first excited electronic state was evaluated, including its two lowest atom-diatom dissociation channels as well as the threeatom complete fragmentation asymptote. Applying the Sutcliffe-Tennyson Hamiltonian for triatomic molecules, the levels of all bound vibrational states andthe levels of the states localized in the two energy minimum regions were separately determined. The validity of statistical methods such as the density of states approach and the nearest-neighbor level spacing distribution (NNSD) was tested for the light LiH2+ ion. Special effort was put into investigating possible effects of a tunnelling motion across the proton-transfer barrier on the vibrational level pattern using the NNSD approach.
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
Z - Vyzkumny zamer (s odkazem do CEZ)
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
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
41
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
11313-11320
UT code for WoS article
000295700600022
EID of the result in the Scopus database
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