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

作者：Gannouni M A; Jaidane N E; Halvick P^*; Stoecklin T; Hochlaf M

来源：Journal of Chemical Physics, 2014, 140(18): 184306.

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+(X3 Sigma(-)), the O + H-2(+)(X-2 Sigma(+)(g)), 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) over bar B-2(1)) and of the diatomic fragments, the vibronic spectrum, the dissociation energy, and the barrier to linearity for H2O+((X) over bar B-2(1)). 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.

• 出版日期2014-5-14