Department of Physics and Astronomy: Publications and Other Research
Date of this Version
November 2004
Abstract
Calculations at the 6311G(dps) level have been used to elucidate the structures of octafluorocyclobutane c-C4F8 and its negative ion c-C4F8¯. With no empirical adjustments, we obtain 0.640 eV for the adiabatic electron affi nity of c-C4F8. This may be compared with an experimental value of 0.63 ± 0.05 eV from the FALP method. c-C4F8 has unusual features in that there is an increase in symmetry, D2d to D4h, in going from the neutral molecule to the negative ion, and the singly occupied molecular orbital in the ion has an unexpected nodal structure.
Comments
Published in Chemical Physics Letters, Volume 399, Issues 1–3, (21 November 2004), pp. 206–209. Copyright © 2004 Elsevier B.V. Used by permission. http://www.sciencedirect.com/science/journal/00092614