Rovibrational energies and spectroscopic constants of the H 2+ system in the electronic states 1Sσ, 7iσ, 5fπ, 5gπ, 6iπ, and 6iϕ

• Published in: International journal of quantum chemistry 2008, Vol.108 (13), p.2398-2402
• Main Authors: Kiametis, Alessandra S., Vieira, Fábio M., Fonseca, A. L. A., e Silva, Geraldo M., Gargano, Ricardo
• Format: Article
• Language: English
• Subjects: 5fπ; 5gπ; 6iπ and 6iϕ; 7iσ; Hamilton-Jacobi equation; H 2+ electronic energies in the states 1sσ; H 2+ electronic energies in the states 1sσ, 7iσ, 5fπ, 5gπ, 6iπ and 6iϕ; H 2+ rovibrational energies; spectroscopic constants
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.21735

In this work, we present the rovibrational energies and spectroscopic constants of the molecular ion H +2 in the electronic states 1sσ, 7iσ, 5fπ, 5gπ, 6iπ, and 6iϕ. The H +2 electronic energies were obtained from the solution of Hamilton–Jacobi equations in association with the series established by Wind–Jaffe. The calculated energies were fitted using the extended Rydberg functions and polynomials in bond order coordinates. From these analytical forms, we evaluated the H +2 rovibrational spectroscopic constants for each state using two different procedures. The first was obtained combining the rovibrational energies, determined through the nuclear Schrödinger equation solution, and a diatomic rovibrational energy equation. The second was determined using the Dunham method. The results obtained are in a good agreement with both experimental and theoretical data available in the literature. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008