On the possibility of accumulation of chemical energy by molecular cationswith a doubly charged [H2O-C-OH2](++) cation as the example

Authors
Tulub, AV Panin, AI
Citation
Av. Tulub et Ai. Panin, On the possibility of accumulation of chemical energy by molecular cationswith a doubly charged [H2O-C-OH2](++) cation as the example, OPT SPECTRO, 85(5), 1998, pp. 690-697
Citations number
15
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
OPTICS AND SPECTROSCOPY
ISSN journal
0030400X → ACNP
Volume
85
Issue
5
Year of publication
1998
Pages
690 - 697
Database
ISI
SICI code
0030-400X(199811)85:5<690:OTPOAO>2.0.ZU;2-2
Abstract
Individual parts of the potential-energy surface of a [H2O-C-OH2](++) catio n are studied by nonempirical quantum-chemical calculations. The question o n its stability is considered. It is found that the first singlet and the f irst triplet states of the cation are metastable. Possible decay channels o f these states are discussed.