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* Create rotational_partition * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Christian Clauss <cclauss@me.com>
34 lines
1.1 KiB
Plaintext
34 lines
1.1 KiB
Plaintext
def rotation_partition_function(moment_of_inertia: float,
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temperature: float) -> float:
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"""
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Calculates the rotational partition
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function for linear molecules.
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>>> round(rotation_partition_function(1e-46, 300), 4)
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5.9275
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>>> round(rotation_partition_function(2e-46, 300), 4)
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11.855
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>>> round(rotation_partition_function(-2e-46, 300), 4)
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Traceback (most recent call last):
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...
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ValueError: Moment of inertia must be positive
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>>> round(rotation_partition_function(1e-46, -300), 4)
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Traceback (most recent call last):
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...
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ValueError: Temperature must be positive
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"""
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if moment_of_inertia <= 0:
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raise ValueError("Moment of inertia must be positive")
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if temperature <= 0:
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raise ValueError("Temperature must be positive")
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k_B = 1.380649e-23 # Boltzmann constant
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h = 6.62607015e-34 # Planck's constant
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return (2 * math.pi * moment_of_inertia * k_B * temperature) / (h ** 2)
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if __name__ == "__main__":
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import doctest
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doctest.testmod(name="rotation_partition_function")
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