rmgpy.species.TransitionState

class rmgpy.species.TransitionState(label='', conformer=None, frequency=None, tunneling=None, degeneracy=1)

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(self, double T) → double

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

calculateTunnelingFunction(self, ndarray Elist) → ndarray

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

conformer

conformer: rmgpy.statmech.conformer.Conformer

degeneracy

degeneracy: ‘int’

frequency

TransitionState.getFrequency(self)

getDensityOfStates(self, ndarray Elist) → ndarray

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

getEnthalpy(self, double T) → double

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

getEntropy(self, double T) → double

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

getFreeEnergy(self, double T) → double

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

getFrequency(self)
getHeatCapacity(self, double T) → double

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

getPartitionFunction(self, double T) → double

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

getSumOfStates(self, ndarray Elist) → ndarray

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

label

label: str

setFrequency(self, value)
tunneling

tunneling: rmgpy.kinetics.model.TunnelingModel