Data di Pubblicazione:
2007
Citazione:
An optimized algebraic basis for molecular potentials / A. Bordoni, N. Manini. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 111:49(2007), pp. 12564-12569.
Abstract:
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrices 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 parametrized by two quantities which can be adjusted to best suit the molecular potential through a simple minimization procedure.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
A. Bordoni, N. Manini
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