High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen

2011 ◽  
Vol 134 (9) ◽  
pp. 094302 ◽  
Author(s):  
Rubén Meana-Pañeda ◽  
Donald G. Truhlar ◽  
Antonio Fernández-Ramos
Keyword(s):  
Atomic Hydrogen ◽  
Transition State Theory ◽  
Isotope Effects ◽  
Hydrogen Abstraction ◽  
Kinetic Isotope Effects ◽  
Branching Ratios ◽  
State Theory ◽  
Kinetic Isotope ◽  
High Level ◽  
Multidimensional Tunneling

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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