The padé-approximant method and its applications in the construction of potential-energy curves for the lithium hydride molecule

✍ Scribed by A. Pardo; J.J. Camacho; J.M.L. Poyato

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 424 KB
• Volume: 131
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)80570-x

✦ Synopsis

Analytical expressions, self-consistent with experimental data, have been obtained starting from hybrid PMO-RKRvan der Waals potentials for the different isotopic species of lithium hydride. Different power series expansions have been tested; PadB approximants give the best statistical parameters in a least-squares fit. These analytical potentials can be used to obtain the entire potential energy curve, approximating the experimental dissociation energy accurately. As a test of the precision of the proposed analytical potentials the vibrational and rotational energy eigenvalues have been calculated and agree to within 0.01 cm-' with eigenvalues obtained by solving the initial radial wave equation numerically.