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The Generalized Parameterization Procedure for Semiempirical MO Method and Calculation of ionization Potentials for the Fourth‐Period Element Molecules
Author(s) -
Lu LiHwa,
Chen Cheng,
Sun KuangChung
Publication year - 1997
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199700068
Subject(s) - chemistry , period (music) , computational chemistry , series (stratigraphy) , ionization , reliability (semiconductor) , basis set , transition metal , set (abstract data type) , ionization energy , mathematics , atomic physics , thermodynamics , density functional theory , physics , ion , organic chemistry , paleontology , power (physics) , computer science , acoustics , catalysis , biology , programming language
This 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.