Entropic effects on the dynamical bottleneck location and tunneling contributions for C₂H₄ + H → C₂H₅: Variable scaling of external correlation energy for association reactions

Keyphrases

• Tunneling 100%
• Ethylene 100%
• Correlation Energy 100%
• Scale Factor 100%
• Entropic Effects 100%
• C2H5 100%
• Bottleneck Location 100%
• Variable Scaling 100%
• External Correlations 100%
• Association Reaction 100%
• Olefins 50%
• Canonical Variational Transition State Theory 50%
• Tight 50%
• Dissociation 50%
• Electronic Structure Calculations 50%
• Potential Energy Profile 50%
• Multidimensional Tunneling 50%
• Configuration Mixing 50%
• Arrhenius Plot 50%
• Dynamical Correlation 50%
• Tunneling Effect 50%
• Bending Frequency 50%
• Self-consistent Field Methods 50%
• Temperature Dependence 50%
• Agreement with Experiments 50%
• Theoretical Data 50%
• Complete Active Space Self-consistent Field 50%

Chemistry

• Ethylene 100%
• Electron Correlation Energy 100%
• Rate Constant 100%
• Association Reaction 100%
• Electronic State 50%
• Transition State Theory 50%
• Alkene 50%
• CASSCF Calculation 50%
• Arrhenius Plot 50%
• Potential Energy 50%
• electronics 50%

Mathematics

• Correlation Energy 100%
• Saddle Point 100%
• Rate Constant 100%
• Scale Factor 50%
• Critical Point 50%
• Scaling Factor 50%
• Energy Levels 50%
• Electronic State 50%
• Transition State 50%