Analytical potential energy surface for the NH3+H↔NH2+H2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinates

1997 ◽  
Vol 106 (10) ◽  
pp. 4013-4021 ◽  
Author(s):  
J. C. Corchado ◽  
J. Espinosa-Garcı́a
Keyword(s):  
Potential Energy ◽  
Transition State Theory ◽  
Energy Surface ◽  
Isotope Effects ◽  
Equilibrium Constants ◽  
Kinetic Isotope Effects ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Kinetic Isotope ◽  
Analytical Potential

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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