Stability properties of C-4(2+)

Authors
Citation
H. Hogreve, Stability properties of C-4(2+), J MOL ST-TH, 532, 2000, pp. 81-86
Citations number
49
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
532
Year of publication
2000
Pages
81 - 86
Database
ISI
SICI code
0166-1280(20001117)532:<81:SPOC>2.0.ZU;2-N
Abstract
The carbon tetramer dication C-4(2+) is studied by multireference configura tion-interaction calculations. Equilibrium geometries of C-4(2+) are identi fied and their stability properties discussed. Although for the tetramer io n the negative dissociation energy -D-c turns out to be smaller than for th e dications C-n(2+) with n = 2, 3, thermochemical stability is not yet achi eved. The size of the involved potential barriers, however, entails a high degree of metastability for C-4(2+). (C) 2000 Elsevier Science B.V. All rig hts reserved.