Exact quantum mechanical study of kinetic isotope effects in the collinear reaction Cl + H2 → HCl + H. The H2/D2 and the H2/T2 isotope effects

1974 ◽  
Vol 60 (1) ◽  
pp. 133-136 ◽  
Author(s):  
Avigdor Persky ◽  
Michael Baer
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Quantum Mechanical ◽  
Kinetic Isotope ◽  
Exact Quantum ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD

1989 ◽  
Vol 44 (5) ◽  
pp. 427-434 ◽  
Author(s):  
Gillian C. Lynch ◽  
Philippe Halvick ◽  
Donald G. Truhlar ◽  
Bruce C. Garrett ◽  
David W. Schwenke ◽  
...  
Keyword(s):  
Transition State Theory ◽  
Energy Surface ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Branching Ratios ◽  
State Theory ◽  
Quantum Mechanical ◽  
Variational Transition State Theory ◽  
Least Action ◽  
Kinetic Isotope

Tunneling probabilities for the reactions O + HD → OH + D and O + DH → OD + H have been calculated by semiclassical dynamical methods and compared to accurate quantal calculations for the same potential energy surface. The results are used to test the reliability of variational transition state theory with the least-action semiclassical method for tunneling probabilities for the prediction of intramolecular kinetic isotope effects.

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