Theoretically Calculated Deformation Density of Small Molecules |
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Authors: | Kuan-Jiuh Lin Chih-Chieh Wang Yu Wang |
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Abstract: | Analysis of the theoretical electron deformation density based on EHMO and ab initio calculations has been applied to the simple molecules F2, H2O and SO2 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. |
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Keywords: | Deformation density Theoretical study |
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