Generalized transition state theory calculations for the reactions D+H ₂ and H+D₂ using an accurate potential energy surface: Explanation of the kinetic isotope effect

Keyphrases

• Potential Energy Surface 100%
• Kinetic Isotope Effect 100%
• Transition State Theory Calculations 100%
• Dividing Surface 100%
• Transition State 66%
• Conventional Transition State Theory 66%
• Transmission Coefficient 66%
• Tunneling 33%
• Surface Mounting 33%
• Potential Energy Curves 33%
• Reaction Coordinate 33%
• Ab Initio Calculations 33%
• Activation Free Energy 33%
• Tunneling Effect 33%
• Adiabatic Potential Energy 33%
• Tunneling Correction 33%
• Coordinated Motion 33%
• Canonical Variational Theory 33%
• Quantitative Effect 33%

Chemistry

• Transition State Theory 100%
• Potential Energy Surface 100%
• Rate Constant 100%
• Kinetic Isotope Effect 100%
• Transition State 66%
• Ab Initio Calculation 33%
• Free Energy of Activation 33%
• Adiabatic Potential 33%
• Potential Energy 33%