Theory Guide

The theoretical foundations to some of the parts of RMG and Arkane are described in greater detail in these sections.

• RMG Theory Guide
  • 1. Rate-based Model Enlarging Algorithm
    • 1.1. Filtering Reactions within the Rate-based Algorithm
  • 2. Prune Edge Species
    • 2.1. Key Parameters in Pruning
    • 2.2. How Pruning Works
  • 3. Dynamics Criterion
    • 3.1. Calculating the Dynamics Criterion
    • 3.2. Surface Algorithm
    • 3.3. Key Parameters for Dynamics Criterion and Surface Algorithm
• Pressure-Dependence Theory Guide
  • 1. Introduction
    • 1.1. Unimolecular Reactions
    • 1.2. Historical Context
  • 2. The Master Equation
    • 2.1. Isomers, Reactants, and Products
    • 2.2. Collision Models
    • 2.3. Reaction Models
    • 2.4. The Full Master Equation
    • 2.5. The Energy-Grained Master Equation
    • 2.6. Further Reading
  • 3. Methods for Determining Phenomenological Rate Coefficients
    • 3.1. A Common Formalism
    • 3.2. The Modified Strong Collision Method
    • 3.3. The Reservoir State Method
    • 3.4. The Chemically-Signficant Eigenvalues Method