Bond order methods

More elaborate and more reliable procedures that can be used for estimates of rate coefficients of free-radical reactions are the bond energy-bond order method (BEBO) of Johnston and Parr [13] and the curve-crossing approach of Pross [14]. 

BEBO bond energy bond order (method)... 

A semiempirical bond energy/bond order method was used to calculate the kinetic parameters for the photoreductions of carbonyl triplets by PH3. Phosphorus-hydrogen bonds were found to be highly reactive for the hydrogen abstraction via PH3 + R R2CO - PH2 + R R C OH [148]. 

Garrett BC, Truhlar DG (1979) Generalized transition state theoiy. Bond-energy bond order method for canonical variational calculations with applications to hyrdogen atom transfer reactions. J Am Chem Soc 101 4534... 

State Theory. Bond Energy-Bond Order Method for Canonical Variational Calculations with Application to Hydrogen Atom Transfer Reactions. 

D. G. Truhlar, Test of bond-order methods for predicting the position of the minimtjm-energy path for hydrogen atom transfer reactions, J. Amer. Chem. Soc. 94 7584 (1972). 

Previtali, C. M. and Scaiano, J. C. The Kinetics of photochemical reactions. Part 1. AppKcation of a modified bond-energy-bond-order method to the atom abstraction reactions of excited carbonyl compounds, /. Chem. Soc., Perkin Trans. 2,1667,1972. 

In view of the high cost of ab initio quantum mechanical calculations, simplified procedures have been used in attempts to capture the essential features of potential energy hypersurfaces by approximate means. We discuss two of these, the BEBO (bond-energy-bond-order) method (Johnston and Parr, 1963 Johnston, 1966) and the LEPS (London-Eyring-Polanyi-Sato) method (Sato, 1955). 

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