Geometry optimization and electronic structures of molecules H_3AXAH_3

The geometries of molecules H_3AXAH_3(X=O,S,Se and A=C,Si)have been optimizedusing STO-3G ab initio calculations and gradient method and the results are in good agreement withreported experimental values.From the STO-3G optimized geometries,we have also calculated theelectronic structures of these molecules using 4-31G and 6-31G basis sets to obtain the MO energies.atomic net charges and dipole moments.The ionization potentials calculated by 6-31G basis set are ingood agreement with experimental values.

Geometry optimization and electronic structures of molecules H3AXAH3

The geometries of molecules H₃AXAH₃ (X=O, S, Se and A=C, Si) have been optimized using STO-3G ab initio calculations and gradient method and the results are in good agreement with reported experimental values. From the STO-3G optimized geometries, we have also calculated the electronic structures of these molecules using 4–31G and 6–31G basis sets to obtain the MO energies, atomic net charges and dipole moments. The ionization potentials calculated by 6–31G basis set are in good agreement with experimental values.