A strongly bound OF3- anion and its unstable parent neutral OF3 species

Abstract

Equilibrium structure, highest occupied molecular orbital and vertical electron detachment energy (VDE) of the OF 3 - anion. The OF 3 species was identified as a weakly bound [F···OF 2 ] van der Waals complex (vulnerable to the fluorine atom loss) whereas its cationic and anionic daughters were found to be stable species (not susceptible for any fragmentation process). The OF 3 - anion was predicted to be geometrically, electronically, and thermodynamically stable system with the vertical electron detachment energy of 5.534 eV (as calculated at the outer valence Green function level (OVGF) with the 6-311+G(3df) basis set).