Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound

In this theoretical study we used density functional theory to calculate the molecular structures of Silver Halo compound, AgF3. 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 Gaussian 98 program. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.