An optimized algebraic basis for molecular potentials

Andrea Bordoni; Nicola Manini

doi:10.1021/jp075961f

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arXiv · 0708.4348

An optimized algebraic basis for molecular potentials

Andrea Bordoni·Nicola Manini

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Abstract

The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted quantum-mechanical basis, specifically tuned to the molecular potential. A substantial improvement is achieved while still retaining the full advantage of the simplicity and numerical light-weightedness of an algebraic approach. In the scheme we propose, the basis is parameterized by two quantities which can be adjusted to best suit the molecular potential through a simple minimization procedure.

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Andrea Bordoni, Nicola Manini. 2007-08-31. An optimized algebraic basis for molecular potentials. https://doi.org/10.1021/jp075961f

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