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

calculate_tunneling_factor(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.

calculate_tunneling_function(self, ndarray e_list) → ndarray

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

conformer

rmgpy.statmech.conformer.Conformer

Type:

conformer

degeneracy

‘int’

Type:

degeneracy

frequency

The negative frequency of the first-order saddle point.

get_density_of_states(self, ndarray e_list) → ndarray

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

get_enthalpy(self, double T) → double

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

get_entropy(self, double T) → double

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

get_free_energy(self, double T) → double

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

get_heat_capacity(self, double T) → double

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

get_partition_function(self, double T) → double

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

get_sum_of_states(self, ndarray e_list) → ndarray

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

label

unicode

Type:

label

tunneling

rmgpy.kinetics.model.TunnelingModel

Type:

tunneling