THE LOWEST ENERGY STRUCTURES OF C-7(-7 AND C-7(-) - AN AB-INITIO STUDY(), C)

Authors
VONHELDEN G PALKE WE BOWERS MT
Citation
G. Vonhelden et al., THE LOWEST ENERGY STRUCTURES OF C-7(-7 AND C-7(-) - AN AB-INITIO STUDY(), C), Chemical physics letters, 212(3-4), 1993, pp. 247-252
Citations number
36
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
212
Issue
3-4
Year of publication
1993
Pages
247 - 252
Database
ISI
SICI code
0009-2614(1993)212:3-4<247:TLESOC>2.0.ZU;2-Y
Abstract
Ab initio calculations have been carried out, indicating the ground st ate of C-7+ is cyclic (almost-equal-to 0.9 eV more stable than linear C-7+) but C-7 and C-7- have linear ground states. Calculations also in dicate that the ring opening transition state in C-7+ lies almost-equa l-to 2.3 eV above the ground state and is of near C2v symmetry.