Ab initio kinetics for H-atom abstraction from C₁–C₅ hydrocarbon and oxygenated species by CH₃Ȯ radicals

Keyphrases

• Hydrocarbons 100%
• Hydrogen Abstraction 100%
• Ab Initio Kinetics 100%
• Oxygenated Species 100%
• CH3 Radical 100%
• Gasoline 40%
• Acetaldehyde 40%
• Rate Coefficients 40%
• Alkynes 20%
• Alkanes 20%
• Alkenes 20%
• Acetone 20%
• Low-frequency Modes 20%
• C-H Bond 20%
• Dienes 20%
• QCISD 20%
• Aldehydes 20%
• Allyl 20%
• Ketones 20%
• Methoxy 20%
• Geometry Optimization 20%
• Frequency Calculation 20%
• Perturbation Theory 20%
• Vibrational Frequencies 20%
• Model Performance 20%
• Ether 20%
• Unsymmetrical 20%
• High Pressure 20%
• Model Prediction 20%
• Fuel Combustion 20%
• Dissociation Reaction 20%
• Carbon Chain 20%
• Kinetic Reaction 20%
• Updating Model 20%
• Combustion Chemistry 20%
• Bond Dissociation Energy 20%
• Conventional Transition State Theory 20%
• Tunneling Correction 20%
• Chemistry Model 20%
• M06-2X 20%
• Detailed Chemical Kinetics 20%
• Limiting Rate 20%
• Single Point Energy 20%
• Hindered Rotor 20%
• Energy Barrier Height 20%
• Ethanol Combustion 20%
• Dissociation Energy Barrier 20%
• Reaction Barrier Heights 20%
• Ignition Delay Time 20%
• Vinylics 20%

Chemistry

• Chemistry 100%
• Hydrogen Atom 100%
• Ketones 50%
• Vibrational Frequency 50%
• Alkene 50%
• QCISD(T) 50%
• k·p perturbation theory 50%
• Transition State Theory 50%
• Dissociation Energy 50%
• Møller-Plesset Perturbation Theory 50%
• Alkyne 50%
• Alkane 50%
• Perturbation Theory 50%