New potential energy surface for H₂Br and its use to calculate branching ratios and kinetic isotope effects for the H + HBr reaction

Keyphrases

• Potential Energy Surface 100%
• Branching Ratio 100%
• Kinetic Isotope Effect 100%
• Tunneling 50%
• Barrier Height 50%
• Canonical Variational Transition State Theory 25%
• Deuterium 25%
• Vibrational Excitation 25%
• Correlation Energy 25%
• Angle Dependence 25%
• Exchange Reaction 25%
• Reaction Rate 25%
• Root Mean Square Error 25%
• Abstraction Reaction 25%
• Configuration Interaction Calculations 25%
• Multireference Configuration Interaction 25%
• Bond Distance 25%
• Muonium 25%
• Semi-classical Tunneling 25%
• Geometry Data 25%
• Reaction Path Curvature 25%
• High-frequency Vibration 25%
• Large Deviations 25%
• Polanyi 25%
• Least Action 25%
• Experimental Factors 25%
• Eyring 25%
• Internal Angle 25%
• Unweighting 25%

Engineering

• Mols 100%
• Energy Surface 100%
• Potential Energy 100%
• Branching Ratio 100%
• Tunnel Construction 60%
• Barrier Height 40%
• Experimental Result 20%
• Path Curvature 20%
• Root Mean Square Error 20%
• Frequency Vibration 20%
• Exchange Reaction 20%
• Saddle Point 20%
• Rate Constant 20%

Chemistry

• Potential Energy Surface 100%
• Kinetic Isotope Effect 100%
• Chlordiazepoxide 50%
• Transition State Theory 25%
• Vibrational Excitation 25%
• Electron Correlation Energy 25%
• Reaction Path 25%
• Rate Constant 25%
• Multireference Configuration Interaction 25%
• Muonium 25%
• Deuterium 25%