Accurate global potential energy surface for the H + OH+ collision

• Published in: The Journal of chemical physics Vol. 140; no. 18; p. 184306
• Main Authors: Gannouni, M A, Jaidane, N E, Halvick, P, Stoecklin, T, Hochlaf, M
• Format: Journal Article
• Language: English
• Published: United States 14.05.2014
• ISSN: 1089-7690
• DOI: 10.1063/1.4872329

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(+)(X(3)Σ(-)), the O + H2(+)(X(2)Σg(+)), 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(+)(X(2)B1) and of the diatomic fragments, the vibronic spectrum, the dissociation energy, and the barrier to linearity for H2O(+)(X(2)B1). 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.