THEATRICAL STUDIES OF PROPERTIES FOR TWO ARSENIC HALIDE COMPOUNDS

In this theoretical study we used density functional theory to calculate the molecular structures of Arsenic compounds, AsCl4F and AsCl3F2. The molecular geometry, vibrational frequencies, energies and natural bond orbital (NBO) in the ground state are calculated by using the DFT (B3LYP) methods with LANL2DZ. The T.S guesses were generated by the linear synchronous transit method, at the DFT implemented on Gussian98 program. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.