Chemical Physics Letters
Volume 216, Issues 1-2
24 December 1993
Pages 167-172
DOI: 10.1016/0009-2614(93)E1254-E
Copyright © 1993 Published by Elsevier Science B.V. All rights reserved.

Electronic and geometrical structure of the NF2 radical

Aristotle Papakondylis and Aristides Mavridis

Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistemiopolis, Athens 15771, Greece

Received 13 August 1993;  revised 10 September 1993.  Available online 28 November 2001.


Ab initio calculations of equilibrium geometries, excitation energies, dipole moments and charges for the low-lying X 2B1, 1 2A1, 2 2A1, 2B2 and 2A2 electronic states of the NF2 radical have been carried out at the RHF/SDCI level, using large basis sets. Our results are in good agreement with experimental data. In addition, a rationalization scheme for the experimental results obtained through UV spectroscopy and photolysis of NF2 is proposed on the basis of our theoretical results.