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Volume 45, number 2 CHEMICAL PHYSICS LETTERS 15 January 1977 GENERATING REACTION COORDINATES BY THE PAULlNG RELATION
 

Summary: Volume 45, number 2 CHEMICAL PHYSICS LETTERS 15 January 1977
GENERATING REACTION COORDINATES BY THE PAULlNG RELATION
Noam AGMON
Department of Physical Chemists, The Hebrew University of Jerusalem,
Jerusalem. Israel
Received 24 September 1976
The Pauling relation of bond order and bond length together with the BEBO postulate are utilized to generation reac-
tion coordinates on potential energy surfaces of simple exchange reactions. A generalization of the Pauling relation where
the constant is dependent on the equilibrium separation is proposed.
1. Introduction
In 1947 Pauling [l] has proposed the following
correlation of bond length (BL) R with the bond or-
der (BO) p, namely
R -Rs =--alnp, pE [OJ] , (1)
where RS is the length of a "standard" bond with BO
l,and
a=0.26a=0.49&. (2)
(See also p_8 1 of ref. 123_)
Considering a simple exchange reaction of the type
A+BC==AB+C (3)

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collections: Chemistry