DENSITY FUNCTIONAL INVESTIGATION OF THE STRUCTURE AND STABILITY OF SFNCL, N = 1-5, AND THEIR ANIONS SFNCL-

The electronic and geometrical structures of chlorine-substituted sulfur fluorides SF(n)Cl (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 is less than unsubstituted sulfur fluorides, SF(n), with respect to dissociation, and the adiabatic electron affinities (EA(ad)) are on the average higher by approximately 0.5 eV. All the negative ions, SF(n)Cl-, are stable with respect to dissociation and electron detachment, and anions with n = 4 and 5 are more stable than their neutral parents. The EA(ad) values of SF4Cl (4.8 eV) and SF5Cl (4.1 eV) are high enough to classify the two species as superhalogens.