The geometries of molecules H_3AXAH_3(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 ST...The geometries of molecules H_3AXAH_3(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.展开更多
基金Work supported by the National Natural Science Foundation of China.
文摘The geometries of molecules H_3AXAH_3(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.
