diff --git a/physics/rotational_partition b/physics/rotational_partition new file mode 100644 index 000000000..5dfbb3b73 --- /dev/null +++ b/physics/rotational_partition @@ -0,0 +1,33 @@ +def rotation_partition_function(moment_of_inertia: float, + temperature: float) -> float: + """ + Calculates the rotational partition + function for linear molecules. + + >>> round(rotation_partition_function(1e-46, 300), 4) + 5.9275 + >>> round(rotation_partition_function(2e-46, 300), 4) + 11.855 + >>> round(rotation_partition_function(-2e-46, 300), 4) + Traceback (most recent call last): + ... + ValueError: Moment of inertia must be positive + >>> round(rotation_partition_function(1e-46, -300), 4) + Traceback (most recent call last): + ... + ValueError: Temperature must be positive + """ + + if moment_of_inertia <= 0: + raise ValueError("Moment of inertia must be positive") + if temperature <= 0: + raise ValueError("Temperature must be positive") + + k_B = 1.380649e-23 # Boltzmann constant + h = 6.62607015e-34 # Planck's constant + + return (2 * math.pi * moment_of_inertia * k_B * temperature) / (h ** 2) + +if __name__ == "__main__": + import doctest + doctest.testmod(name="rotation_partition_function")