POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Keyphrases

• Computer Program 100%
• Reaction Pathway 100%
• Vibrational States 100%
• Large Curvature 100%
• Chemical Reaction Rate 100%
• Tunneling Probability 66%
• Transition State 66%
• Curvature Approximation 66%
• Interface Reaction 33%
• Gas Phase 33%
• Tunneling 33%
• Solid State 33%
• Canonical Variational Transition State Theory 33%
• Energy Input 33%
• Force Constants 33%
• Potential Energy Surface 33%
• Energy Gradient 33%
• Semiclassical 33%
• Reaction Phase 33%
• Implicit Function 33%
• Energy Constant 33%
• Microcanonical Ensemble 33%
• Diatoms 33%
• Vibrational Modes 33%
• Program Library 33%
• One-parameter 33%
• Canonical Ensemble 33%
• Analytic Functions 33%
• Conventional Transition State Theory 33%
• Euler-Euler 33%
• Parameter Sequence 33%
• Solid-gas 33%
• Unimolecular Reaction 33%
• Variational 33%
• Numerical Quadrature 33%
• Gas-solid Interface 33%
• Input Force 33%
• Hessian Matrix 33%
• Bimolecular Reaction 33%
• Input Gradient 33%
• Energy Forces 33%

Chemistry

• Reaction Path 100%
• Vibrational State 100%
• Transition State 66%
• Transition State Theory 33%
• Force Constant 33%
• Potential Energy Surface 33%
• Solid Interface 33%
• Bimolecular Reaction 33%
• Unimolecular Reaction 33%
• Rate Constant 33%
• Microcanonical Ensemble 33%