Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State

0368059 - ÚOCHB 2012 RIV US eng J - Journal Article
Kraemer, W. P. - Špirko, Vladimír
Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State.
Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11313-11320. ISSN 1089-5639. E-ISSN 1520-5215
Institutional research plan: CEZ:AV0Z40550506
Keywords : LiH2+ molecular ion * density of states * nearest-neighbor level spacing distribution
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011

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.
Permanent Link: http://hdl.handle.net/11104/0006697