Genetic based fitting techniques for high precision potential energy curves of diatomic molecules

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS(2019)

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摘要
We present development of a genetic algorithm for fitting potential energy curves of diatomic molecules to experimental data. Our approach does not involve any functional form for fitting, which makes it a general fitting procedure. In particular, it takes in a 'trial' potential, along with experimental measurements of vibrational binding energies, rotational constants, and their experimental uncertainties. The fitting procedure is able to converge to better than 1% uncertainty, as measured by (chi) over bar (2 )or reproduce the experimental data to better than 0.03 cm(-1). We present the details of this technique for the X (1)Sigma(+) of lithium-rubidium.
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关键词
machine learning,genetic algorithm,potential energy curves
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