Kinetics (rmgpy.kinetics)

The rmgpy.kinetics subpackage contains classes that represent various kinetics models of chemical reaction rates and models of quantum mechanical tunneling through an activation barrier.

Pressure-independent kinetics models

Class

Description

KineticsData

A kinetics model based on a set of discrete rate coefficient points in temperature

Arrhenius

A kinetics model based on the (modified) Arrhenius expression

MultiArrhenius

A kinetics model based on a sum of Arrhenius expressions

Pressure-dependent kinetics models

Class

Description

PDepKineticsData

A kinetics model based on a set of discrete rate coefficient points in temperature and pressure

PDepArrhenius

A kinetics model based on a set of Arrhenius expressions for a range of pressures

MultiPDepArrhenius

A kinetics model based on a sum of PDepArrhenius expressions

Chebyshev

A kinetics model based on a Chebyshev polynomial representation

ThirdBody

A low pressure-limit kinetics model based on the (modified) Arrhenius expression, with a third body

Lindemann

A kinetics model of pressure-dependent falloff based on the Lindemann model

Troe

A kinetics model of pressure-dependent falloff based on the Lindemann model with the Troe falloff factor

Tunneling models

Class

Description

Wigner

A one-dimensional tunneling model based on the Wigner expression

Eckart

A one-dimensional tunneling model based on the (asymmetric) Eckart expression