An optimized algebraic basis for molecular potentials

Details An optimized algebraic basis for molecular potentials An optimized algebraic basis for molecular potentials

2007-08-31

arxiv.org/abs/0708.4348v1

J. Phys. Chem A 111, 12564 (2007)

Physics

Chemical Physics

29 pages, 4 tables and 4 figures, latex. Sumbitted to J. Phys. Chem A

Scientific paper

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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