Details

Autor(en) / Beteiligte

• Gannouni, M A
• Jaidane, N E
• Halvick, P
• Stoecklin, T
• Hochlaf, M

Titel

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

Ist Teil von

• The Journal of chemical physics, 2014-05, Vol.140 (18), p.184306-184306

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2014

Quelle

American Institute of Physics

Beschreibungen/Notizen

• 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.