Abstract
AbstractA computer program that calculates Born–Oppenheimer potential energy curves of diatomic molecules directly from spectroscopic data is presented. Rather than performing the usual preliminary fitting of the experimental data to a single polynomial in the variable (v + 1/2), where v is the vibrational quantum number, the program contains an accurate built‐in interpolation routine by which each experimental input point belongs to its own polynomial. The program is tested on the ground state of the H2 molecule and results are compared with the most accurate ab initio calculations available. © 1993 John Wiley & Sons, Inc.
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