![]() ![]() IdealGasThermo ( vib_energies, geometry, potentialenergy = 0.0, atoms = None, symmetrynumber = None, spin = None, natoms = None, ignore_imag_modes = False ) ¶Ĭlass for calculating thermodynamic properties of a moleculeīased on statistical mechanical treatments in the ideal gas IdealGasThermo class supports calculation ofĮnthalpy ( \(H\)), entropy ( \(S\)), and Gibbs free energy ( \(G\)),Īnd has the interface listed below. Translational, rotational, and vibrational degrees of freedom. The thermodynamic quantities of ideal gases are calculated by assuming thatĪll spatial degrees of freedom are independent and separable into Likewise, the crystalline solid model depends onĪn accurate phonon density of states this is readily calculated using the The first three cases rely on good vibrational energiesīeing fed to the calculators, which can be calculated with the Model (in which a lattice of N atoms is treated as a system of 3N independent Rotational, and the remaining 3N-3 are vibrational), and a crystalline solid Harmonically), the hindered translator / hindered rotor model (used forĪdsorbates, in which two degrees of freedom are translational, one is (generally used for adsorbates, in which all degrees of freedom are treated ![]() Rotational degrees of freedom are taken into account), the harmonic limit ![]() Handled by this module: the ideal-gas limit (in which translational and
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |