Chemical Bond Modeling with Correlation Effects Included

摘要

The one-electron pseudo-atom potential is developed following the chemical bond modeling method we proposed earlier [I,2] in the HF approximation.The bond orbital,exact in the HF approximation,is the solution of the closed-shell HF equation for two electrons in the field of two pseudo-atoms connected with the bond.The closed shell HF bond energy reproduces the bond DELTA_Diabatic potential fairly well in the vicinity of the equilibrium bond length.However,for larger distances the results are bDELTA_D due to the deficiency of one closed shell approximation for the bond at large interatomic separation.The few-to-many configuration calculations of the two-electron problem for the single chemical bond are reported here.The pseudo-atom potential used in these calculations is calculated in the HF approximation at the equilibrium bond length and fixed.The results for some carbon-containing molecules are presented and discussed here.