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conformationalandbondinganalysisofc2h42构象和结合分析c2h42
Open Journal of Physical Chemistry , 2012, 2, 176-181
/10.4236/ojpc.2012.23023 Published Online August 2012 (http://www.SciRP.org/journal/ojpc)
2
Conformational and Bonding Analysis of C H
2 4
Gholam Hossein Shafiee
Department of Chemistry, Islamic Azad University of Abadeh, Abadeh, Iran
Email: shafiee@iaug.ac.ir
Received March 6, 2012; revised April 7, 2012; accepted May 10, 2012
ABSTRACT
In this report, different models of bonding and structure such as Lewis, VSEPR, Ligand close packing (LCP), VB,
qualitative MO and QTAIM have been applied to analyze the Bonds and structures of two equilibrium geometries
(planar D2h and perpendicular D2d) of C H2 . The geometries were optimized at near RHF and MP2 limit using cc-
2 4
pVTZ basis set. While the above bonding models are successfully applied for predicting the low energy isomers of
molecules, prior to solving the Schrödinger equation, it is shown that the cited models fail in predicting the existence of
perpendicular, D2d form of C H2 . In this regard the interpretations of significant energetic stabilization of D2d form
2 4
over planar isomer has also been revisited. This is attributed to the hidden effect of the Pauli Exclusion principle.
Keywords: C H2 ; LCP; H
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