THE ELECTRONIC-STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE STABLE C-76 ISOMER OF D(2) SYMMETRY

Authors
ORLANDI G ZERBETTO F FOWLER PW MANOLOPOULOS DE
Citation
G. Orlandi et al., THE ELECTRONIC-STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE STABLE C-76 ISOMER OF D(2) SYMMETRY, Chemical physics letters, 208(5-6), 1993, pp. 441-445
Citations number
11
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
208
Issue
5-6
Year of publication
1993
Pages
441 - 445
Database
ISI
SICI code
0009-2614(1993)208:5-6<441:TEAVFO>2.0.ZU;2-K
Abstract
We report QCFF/PI quantum chemical calculations of the molecular struc ture, the vibrational frequencies, and the energy ordering of the stat es at the onset of the electronic spectrum of the C76 isomer of D2 sym metry. Comparison is made with the limited amount of experimental data available.