scholarly journals Activated complex theory of bimolecular reactions

1974 ◽  
Vol 51 (11) ◽  
pp. 709 ◽  
Author(s):  
Bruce H. Mahan
Keyword(s):  
Bimolecular Reactions ◽  
Complex Theory ◽  
Activated Complex

Bimolecular Reactions, Transition-State Theory

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Transition State ◽  
Saddle Point ◽  
Transition State Theory ◽  
Classical Mechanics ◽  
Small Degree ◽  
State Theory ◽  
Reaction Coordinate ◽  
Partition Functions ◽  
Bimolecular Reactions ◽  
Activated Complex

This chapter discusses an approximate approach—transition-state theory—to the calculation of rate constants for bimolecular reactions. A reaction coordinate is identified from a normal-mode coordinate analysis of the activated complex, that is, the supermolecule on the saddle-point of the potential energy surface. Motion along this coordinate is treated by classical mechanics and recrossings of the saddle point from the product to the reactant side are neglected, leading to the result of conventional transition-state theory expressed in terms of relevant partition functions. Various alternative derivations are presented. Corrections that incorporate quantum mechanical tunnelling along the reaction coordinate are described. Tunnelling through an Eckart barrier is discussed and the approximate Wigner tunnelling correction factor is derived in the limit of a small degree of tunnelling. It concludes with applications of transition-state theory to, for example, the F + H2 reaction, and comparisons with results based on quasi-classical mechanics as well as exact quantum mechanics.

Studies on metal hydroxy compounds. IX. Kinetics of thermal decomposition of twelve copper halide derivatives

1969 ◽  
Vol 47 (20) ◽  
pp. 3915-3918 ◽  
Author(s):  
P. Ramamurthy ◽  
E. A. Secco
Keyword(s):  
Thermal Decomposition ◽  
Copper Hydroxide ◽  
Copper Halide ◽  
Complex Theory ◽  
Kinetics Of Thermal Decomposition ◽  
Hydroxy Compounds ◽  
Kinetics Of ◽  
Derivatives Of ◽  
Activated Complex

The kinetics of the thermal decomposition of 12 halide (F, Cl, Br, I) derivatives of copper hydroxide are reported. The kinetic results and their interpretation in terms of activated complex theory are compared with the results and interpretation of the thermal decomposition of zinc and cadmium hydroxyhalides.

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