Electronic structure of cations X-OH2+ (X = C,N,O)

Authors
Panin, AI Tulub, AV
Citation
Ai. Panin et Av. Tulub, Electronic structure of cations X-OH2+ (X = C,N,O), INT J QUANT, 77(2), 2000, pp. 580-588
Citations number
14
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
77
Issue
2
Year of publication
2000
Pages
580 - 588
Database
ISI
SICI code
0020-7608(20000315)77:2<580:ESOCX(>2.0.ZU;2-D
Abstract
RHF(UHF)+MP2 and CASSCF calculations of potential energy surfaces' sections of cations X-OH2+ (X = C, N, O) and corresponding neutral particles are pe rformed. It is shown that all cations should be relatively stable both with respect to X-O bond breaking and intramolecular rearrangements. Reactions of electron capture by these cations are also studied. (C) 2000 John Wiley & Sons, Inc.