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A MATLAB Program for the Computation of Molecular Potential Curves with the RKR Method
To model any quantum system, calculating the correct potential energy function is critically important for predicting its behavior.
A MATLAB Program for the Computation of Molecular Potential Curves with the RKR Method
Mentor: Burcin Bayram, Ph.D.
To model any quantum system, calculating the correct potential energy function is critically important for predicting its behavior. This is especially true in the realm of molecular spectroscopy, where the potential energy function for a given molecule allows for the extrapolation of myriad useful results: the strengths of its allowed fluorescence wavelengths, the rate at which its excited states decay, and the set of its possible quantum wavefunctions, to name a few. We present here a program for the numerical calculation of molecular potential energies (neglecting centrifugal effects due to rotation) for homonuclear or heteronuclear molecules. Requiring only the first- and second-order spectroscopic constants for the desired molecule (which are relatively easy to collect in a lab setting) as inputs, the program applies the numerical Rydberg-Klein-Rees method to generate a first estimate for the molecular potential energy. Subsequently, various smoothing and correction algorithms are applied to increase the precision of the result. The current version of the program consistently generates potential energy curves with great accuracy (<0.01% error from accepted values), and with further refinement may be released for widespread application by experimental spectroscopists.
