Comparison of quasi-classical, transition state theory, and quantum calculations of rate constants and activation energies for the collinear reaction X + F2 .fwdarw. XF + F (X = muonium, hydrogen, deuterium, tritium)

1979 ◽  
Vol 83 (1) ◽  
pp. 73-78 ◽  
Author(s):  
J. N. L. Connor ◽  
W. Jakubetz ◽  
A. Lagana
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Activation Energies ◽  
State Theory ◽  
Quantum Calculations ◽  
Classical Transition ◽  
Hydrogen Deuterium

On the Calculation of Transition State Activity Coefficient and Solvent Effects on Chemical Reactions

1998 ◽  
Vol 63 (12) ◽  
pp. 1969-1976 ◽  
Author(s):  
Alvaro Domínguez ◽  
Rafael Jimenez ◽  
Pilar López-Cornejo ◽  
Pilar Pérez ◽  
Francisco Sánchez
Keyword(s):  
Activity Coefficient ◽  
Transition State ◽  
Chemical Reactions ◽  
Solvent Effects ◽  
Transition State Theory ◽  
Reaction Medium ◽  
State Theory ◽  
Precursor Complex ◽  
State Activity ◽  
Classical Transition

Solvent effects, when the classical transition state theory (TST) holds, can be interpreted following the Brønsted equation. However, when calculating the activity coefficient of the transition state, γ# it is important to take into account that this coefficient is different from that of the precursor complex, γPC. The activity coefficient of the latter is, in fact, that calculated in classical treatments of salt and solvent effects. In this paper it is shown how the quotients γ#/γPC change when the reaction medium changes. Therefore, the conclusions taken on the basis of classical treatments may be erroneous.

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