POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

Keyphrases

• Computer Program 100%
• Canonical Variational Transition State Theory 100%
• Reaction Pathway 100%
• Chemical Reaction Rate 100%
• Semi-classical Tunneling 100%
• Tunneling 66%
• Derivative Matrix 66%
• Gas Phase 33%
• Chemical Reaction 33%
• New Reactions 33%
• Second Derivative 33%
• Potential Energy Surface 33%
• Energy Gradient 33%
• Curvature Approximation 33%
• Extrapolation Method 33%
• Anharmonicity 33%
• Transmission Coefficient 33%
• Hessian 33%
• Transition State Theory Calculations 33%
• Reaction Path Curvature 33%
• Thermal Reaction 33%
• Semiclassical Methods 33%
• Analytic Potential Energy Function 33%
• Path Interpolation 33%
• Higher-order Derivatives 33%
• Internal Degrees of Freedom 33%
• Interpolation Process 33%

Engineering

• Tunnel Construction 100%
• Rate Constant 66%
• Gas-Phase 33%
• Energy Surface 33%
• Degree of Freedom 33%
• Reactant 33%
• Potential Energy 33%
• Path Curvature 33%
• Transmission Coefficient 33%
• Normal Modes 33%
• Internal Degree 33%
• Ground State 33%
• Potential energy functions 33%

Chemistry

• Transition State Theory 100%
• Reaction Path 100%
• Rate Constant 50%
• Ground State 25%
• Potential Energy Surface 25%
• Anharmonicity 25%
• Normal Modes 25%
• Potential Energy Function 25%