An examination of the BEBO model with the results of ab initio calculations of a reaction series

Chandra, AK and Rao, VSR (1994) An examination of the BEBO model with the results of ab initio calculations of a reaction series. In: Chemical Physics, 187 (3). 297 -303.

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Abstract

The BEBO (bond energy-bond order) model of Johnston and Parr is examined with the results of ab initio MO calculations on a series of metathetic reactions which involve hydrogen transfer. Energies are calculated at the 6-31G**/PMP2 = full//6-31G** level while the bond orders are estimated using the 6-31G** basis set with the geometry optimisation at the single configuration unrestricted Hartree-Fock frame. Our analysis reveals that the bond-order exponent in the BEBO theory is greater than unity for the reaction series and the entropy term becomes implicitly present in the BEBO model.

Item Type:	Journal Article
Publication:	Chemical Physics
Publisher:	Elsevier Science
Additional Information:	Copyright of this article belongs to Elsevier Science.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	03 Jun 2011 06:14
Last Modified:	03 Jun 2011 06:14
URI:	http://eprints.iisc.ac.in/id/eprint/36162

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