rmgpy.species.TransitionState

class rmgpy.species.TransitionState

A chemical transition state, representing a first-order saddle point on a potential energy surface. The attributes are:

Attribute TDescription
label A descriptive string label
conformer The molecular degrees of freedom model for the species
frequency The negative frequency of the first-order saddle point
tunneling The type of tunneling model to use for tunneling through the reaction barrier
degeneracy The reaction path degeneracy
calculateTunnelingFactor()

Calculate and return the value of the canonical tunneling correction factor for the reaction at the given temperature T in K.

calculateTunnelingFunction()

Calculate and return the value of the microcanonical tunneling correction for the reaction at the given energies Elist in J/mol.

getDensityOfStates()

Return the density of states \(\rho(E) \ dE\) at the specified energies Elist in J/mol above the ground state.

getEnthalpy()

Return the enthalpy in J/mol for the transition state at the specified temperature T in K.

getEntropy()

Return the entropy in J/mol*K for the transition state at the specified temperature T in K.

getFreeEnergy()

Return the Gibbs free energy in J/mol for the transition state at the specified temperature T in K.

getHeatCapacity()

Return the heat capacity in J/mol*K for the transition state at the specified temperature T in K.

getPartitionFunction()

Return the partition function for the transition state at the specified temperature T in K.

getSumOfStates()

Return the sum of states \(N(E)\) at the specified energies Elist in J/mol.