We mapped the global three-dimensional potential energy surface (3D-PES) of the water cation at the MRCI/aug-cc-pV5Z including the basis set superposition (BSSE) correction. This PES covers the molecular region and the long ranges close to the H + OH+(X3Σ−), the O + H2+(X2Σg+), and the hydrogen exchange channels. The quality of the PES is checked after comparison to previous experimental and theoretical results of the spectroscopic constants of H2O+(|$\tilde X$|2B1) and of the diatomic fragments, the vibronic spectrum, the dissociation energy, and the barrier to linearity for H2O+(|$\tilde X$|2B1). Our data nicely approach those measured and computed previously. The long range parts reproduce quite well the diatomic potentials. In whole, a good agreement is found, which validates our 3D-PES.
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Research Article| May 09 2014
Accurate global potential energy surface for the H + OH+ collision
M. A. Gannouni;
M. A. Gannouni
1Laboratoire de Spectroscopie Atomique, Moléculaire et Applications – LSAMA,
Université de Tunis El Manar, Tunis,
2Laboratoire Modélisation et Simulation Multi Echelle,
Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée,
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N. E. Jaidane;
M. A. Gannouni, N. E. Jaidane, P. Halvick, T. Stoecklin, M. Hochlaf; Accurate global potential energy surface for the H + OH+ collision. J. Chem. Phys. 14 May 2014; 140 (18): 184306. https://doi.org/10.1063/1.4872329
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