X-OH2+ (X = C, O) cations: Vibrational spectra, stability, and electron capture reactions

Authors
Panin, AI Tulub, AV
Citation
Ai. Panin et Av. Tulub, X-OH2+ (X = C, O) cations: Vibrational spectra, stability, and electron capture reactions, OPT SPECTRO, 89(5), 2000, pp. 706-711
Citations number
14
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
OPTICS AND SPECTROSCOPY
ISSN journal
0030400X → ACNP
Volume
89
Issue
5
Year of publication
2000
Pages
706 - 711
Database
ISI
SICI code
0030-400X(200011)89:5<706:X(=COC>2.0.ZU;2-J
Abstract
Calculations of the potential energy surfaces of X-OH2+ cations (X = C, O) by the restricted and unrestricted Hartree-Fock methods (RHF, UHF) taking i nto account the correlation energy (MP-2) and by the CASSCF method are pres ented. All cations are found to be rather stable against X-O bond rupture a nd intermolecular rearrangement. The reaction of electron capture by these cations is studied. (C) 2000 MAIK "Nauka/Interperiodica".