Global Potential Energy Surface for HO2 + Using the CHIPR Method

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2019-02, Vol.123 (8), p.1613-1621
• Main Authors: Xavier, F. George D, González, M. Martínez, Varandas, A. J. C
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.8b12005

An analytical potential energy function for the title ion based on the combined hyperbolic inverse power representation (CHIPR) method and its characteristics are discussed at length in the present work. The curves of two diatomic ions, O2 + and OH+, are also obtained within the same approach. The model PES so obtained exhibits extraordinary flexibility in describing with subchemical accuracy even the weak topological features near the higher energy regions. Thus, structural properties predicted by the model may help spectroscopists who want to compare their experimental values with the ones from theory. The relaxed PESs in various coordinates have been calculated by relaxing the O2 bond distance using the present model, thus throwing light on all the possible isomers and their interconversions. The latest estimates of IR frequencies for three vibrational modes have been compared with the computed frequencies using the present model, and the agreement seems encouraging.