Abstract
AbstractThis study presents a set of the generalized parameters from a unique resource for the elements which are from the first‐period to the fourth‐period (H to Xe). In addition, these series of parameters are used to examine forty‐five compounds consisting of the fourth‐period elements 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.
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