Počet záznamů: 1
Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State
- 1.
SYSNO ASEP 0368059 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State Tvůrce(i) Kraemer, W. P. (DE)
Špirko, Vladimír (UOCHB-X) ORCIDCelkový počet autorů 2 Zdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 41 (2011), s. 11313-11320Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova LiH2+ molecular ion ; density of states ; nearest-neighbor level spacing distribution Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295700600022 DOI 10.1021/jp204943e Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2012
Počet záznamů: 1