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.