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Ab Initio and MNDO Calculations Comparison with the VSEPR Model
Author(s) -
Shalabi Ahmed
Publication year - 1990
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.199000034
Subject(s) - mndo , chemistry , ab initio , computational chemistry , organosilicon , molecule , organic chemistry
Abstract Ab initio and MNDO calculations of VSEPR model were carried out on CH 2 , CH 2 + , CH 2 − , SiH 2 , SiH 2 + and SiH 2 − . 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.