scholarly journals Beyond Transition State Theory: Accurate Description of Nuclear Quantum Effects on the Rate and Equilibrium Constants of Chemical Reactions Using Feynman Path Integrals

2011 ◽  
Vol 65 (9) ◽  
pp. 715-719
Author(s):  
Jiří Vaníček
Keyword(s):  
Transition State ◽  
Chemical Reactions ◽  
Transition State Theory ◽  
Equilibrium Constants ◽  
Path Integrals ◽  
Quantum Effects ◽  
State Theory ◽  
Feynman Path ◽  
Feynman Path Integrals ◽  
Nuclear Quantum Effects

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.

Incorporation of quantum effects in generalized-transition-state theory

1982 ◽  
Vol 86 (12) ◽  
pp. 2252-2261 ◽  
Author(s):  
Donald G. Truhlar ◽  
Alan D. Isaacson ◽  
Rex T. Skodje ◽  
Bruce C. Garrett
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Quantum Effects ◽  
State Theory
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