A DENSITY FUNCTIONAL INVESTIGATION ON THE STRUCTURE AND STABILITY OF SFnCl, n=1-5, AND THEIR ANIONS SFnCl-

T. Ziegler and G.L.Gutsev#

Department of Chemistry, University of Calgary, Calgary, Alberta, Canada T2N 1N4
# On leave from the Institute of Chemical Physics of the USSR Academy of Sciences, Chernogolovka, Moscow Region 142432, USSR.

Abstract:

The electronic and geometrical structures of chlorine substituted sulfur fluorides SFnCl (n=1-5) as well as their singly charged negative anions have been studied by a computational method based on density functional theory. It was found that the stability of neutral chlorine substituted sulfur fluorides, SFnCl , are less than unsubstituted sulfur fluorides, SFn , with respect to dissociation , and the adiabatic electron affinities (EAad) are on the average higher by ~ 0.5 eV. All the negative ions, SFnCl- , are stable with respect to dissociation and electron detachment , and anions with n=4 and 5 are more stable than their neutral parents. The EAad values of SF4Cl (4.8 eV ) and SF5Cl (4.1 eV) are high enough to classify the two species as superhalogens.