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Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State
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SYSNO ASEP 0368059 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State Author(s) Kraemer, W. P. (DE)
Špirko, Vladimír (UOCHB-X) ORCIDNumber of authors 2 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 41 (2011), s. 11313-11320Number of pages 8 s. Language eng - English Country US - United States Keywords LiH2+ molecular ion ; density of states ; nearest-neighbor level spacing distribution Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295700600022 DOI 10.1021/jp204943e Annotation 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 and the 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2012
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