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