Calculation of the H2+ rovibrational energies and spectroscopic constants in the 2pπ, 3dσ, 4dσ, 4fπ, 4fσ, 5gσ, and 6iσ electronic states

✍ Scribed by Henrique Vieira Rivera Vila; Luciano Almeida Leal; A. L. A. Fonseca; Ricardo Gargano

• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 98 KB
• Volume: 112
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.23070

✦ Synopsis

Abstract

Starting with the Hamilton‐Jacobi equation, Campos et al. have applied Hylleraas' method along with the series obtained by Wind‐Jaffe to several molecular ions, among which the H~2~^+^ system, to determine their electronic energies in different states. In this work, we have fitted the potential energy curves for the 2__p__π, 3__d__σ, 4__d__σ, 4__f__π, 4__f__σ, 5__g__σ, and 6__i__σ electronic states of the H~2~^+^ ion employing the Rydberg generalized function. From these fittings, the spectroscopic constants and the rovibrational energies have been determined by two distinct methods: Dunham's and the discrete variable representation. The theoretically obtained results are in a satisfactory agreement and are expected to provide a comparison source to future works in the experimental field. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011