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.

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.

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.