Cracking of hydrocarbons on zeolite catalysts: Density functional and hartree-fock calculations on the mechanism of the β-scission reaction

Chemistry

• Hartree-Fock Calculation 100%
• Transition State 100%
• Reaction Activation Energy 50%
• Reaction Path 50%
• DFT-B3LYP Calculation 50%
• Hydrogen 50%
• Density Functional Theory 25%
• Carbon Atom 25%
• Cluster Model 25%
• Quantum Chemical Calculations 25%
• Potential Energy Surface 25%
• Covalent Modification 25%
• Hartree-Fock Method 25%
• Cyclopropane 25%
• Carbocation 25%

Engineering

• One Step 100%
• Activation Energy 100%
• Mols 50%
• Covalent 50%
• Final State 50%
• Potential Energy 50%
• Energy Surface 50%
• Initial State 50%