THE GENERALIZED PARAMETERIZATION PROCEDURE FOR SEMIEMPIRICAL MO METHOD AND CALCULATION OF IONIZATION-POTENTIALS FOR THE 4TH-PERIOD ELEMENT MOLECULES

This study presents a set of the generalized parameters from a unique resource for the elements which are from the first-period to tile four th-period (H to Xe). In addition, these series of parameters are used to examine forty-five compounds consisting of the fourth-period elemen ts and the second-period transition metal elements. Herein, the major calculation theory applied is the s-p-d INDO MO method. To verify the reliability of the molecular calculations, similar calculations of the STO-3G and STO-3G ab inito methods, along with the semiempirical PM3 and AM1 methods are also compared. Results in this study demonstrate that the s-p-d INDO MO computed with the generalized parameter is the best available method.