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Theoretically Calculated Deformation Density of Small Molecules
Author(s) -
Lin KuanJiuh,
Wang ChihChieh,
Wang Yu
Publication year - 1991
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.199100085
Subject(s) - chemistry , ab initio , molecule , electron density , deformation (meteorology) , molecular physics , valence electron , computational chemistry , atom (system on chip) , basis set , gaussian orbital , molecular orbital , ab initio quantum chemistry methods , atomic physics , electron , density functional theory , quantum mechanics , physics , organic chemistry , meteorology , computer science , embedded system
Analysis of the theoretical electron deformation density based on EHMO and ab initio calculations has been applied to the simple molecules F 2 , H 2 O and SO 2 The effects from varied basis sets for such deformation density were sought. The accumulation of electron density between the bonded atoms calculated from EHMO and ab initio methods with STO‐3G is generally under‐estimated. Such phenomena are significantly improved by using split‐valence basis sets e.g. 3–21G and 4–31G. The addition of d polarization functions is apparently important for the sulfur atom in sulfur‐related bonding. 3–21G or 3–21G * basis sets were found to provide not only valuable deformation density distributions of molecules but also comparable orbital energy states with respect to the experimental values.