Density functional studies on the molecular geometries, vibrational frequencies, electron affinities of X2F- (X = C,Si,Ge) cluster

Electron affinities (EA), dipole moments, geometries of X2F- and X2F(X = C,Si,Ge), and vibrational frequencies of X2F (X = C,Si,Ge) were studied by density functional theory employing local density approximation for the exchange-correlation energy at the level of STO-3 xi (STO-3 xi) with polarization(s). The calculated EAs of Si2F and Ge2F are in good agreement with experimental results reported. The X2F (X = Si,Ge) and X2F- (X = C,Si,Ge) take a linear shape obtained at ground state by full geometry optimization. (C) 1999 Elsevier Science B.V. All rights reserved.