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.

Abstract

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.