quantum_mechanics module

Date: 11/26/2024 Author: Martin E. Liza File: quantum_mechanics.py Def: Contains Quantum Mechanics functions.

quantum_mechanics.boltzman_factor(temperature_K, molecule, vibrational_number=None, rotational_number=None, born_opp_flag=False)[source]

Calculates the Boltzman factor at a given vibrational_number and/or rotational_number. If the born_opp_flag is provided, it will calculate the total energy using the Born-Oppenheimer approximation

quantum_mechanics.born_oppenheimer_approximation(vibrational_number, rotational_number, molecule)[source]

Calculates the energy at a rotational and vibrational quantum number, using the Born-Oppenheimer approximation.

quantum_mechanics.born_oppenheimer_partition_function(vibrational_number, rotational_number, temperature_K, molecule)[source]

Calculates the partition function using the Born-Oppenheimer approximation

quantum_mechanics.distribution_function(temperature_K, molecule, vibrational_number=None, rotational_number=None, born_opp_flag=False)[source]

Compute the population distribution function.

quantum_mechanics.molarmass_to_kilogram(molarmass_gmol)[source]

Convert molar mass [g/mol] to [kg].

quantum_mechanics.potential_dunham_coef_012(molecule)[source]

Calculates the 0th, 1st, and 2nd Dunham potential coefficients. Using: Ogilvie (https://doi.org/10.1016/0022-2852(76)90323-4) and Herschbach (https://doi.org/10.1063/1.1731952).

quantum_mechanics.potential_dunham_coeff_m(a_1, a_2, m)[source]

Calculates the higher order Dunham potential coefficients, using Morizadeh work (https://doi.org/10.1016/j.theochem.2003.12.003).

quantum_mechanics.reduced_mass_kg(molecule_1, molecule_2)[source]

Calculates the molar reduced mass and returns it in kg of two elements

quantum_mechanics.rotational_energy_k(rotational_number, molecule)[source]

Calculates the rotational energy at a given rotational quantum number, using for the harmonic terms

quantum_mechanics.rotational_partition_function(rotational_number, temperature_K, molecule)[source]

Calculates the rotational partition function, (harmonic terms only)

quantum_mechanics.tranlational_energy(principal_number_x, principal_number_y, principal_number_z)[source]
quantum_mechanics.vibrational_energy_k(vibrational_number, molecule)[source]

Calculates the vibrational energy at a given vibrational quantum number, using for the harmonic terms

quantum_mechanics.vibrational_partition_function(vibrational_number, temperature_K, molecule)[source]

Calculates the vibrational partition function, (harmonic terms only)

quantum_mechanics.wavenumber_to_electronvolt(wavenumber_cm)[source]

Convert wavenumber [cm^-1] to energy in Joules [J].

quantum_mechanics.wavenumber_to_joules(wavenumber_cm)[source]

Convert wavenumber [cm^-1] to energy in electron volts [eV].

quantum_mechanics.zero_point_energy(molecule)[source]

Calculate zero-point energy based on spectroscopy constants. (Ref: Irikura https://doi.org/10.1063/1.2436891)