Ab Initio and MNDO Calculations Comparison with the VSEPR Model

Ab initio and MNDO calculations of VSEPR model were carried out on CH2, CH2+, CH2−, SiH2, SiH2+ and SiH2−. Comparisons between the second row carbon and its third row silicon analogue as unshared electron pair contributors are considered. The repulsion effects as well as the volume requirement of the unshared electron pair on several structural and energetic properties arc investigated.

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