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Article Dans Une Revue Journal of Chemical Physics Année : 2014

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

Résumé

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+( X̄2B1) and of the diatomic fragments, the vibronic spectrum, the dissociation energy, and the barrier to linearity for H2O+(X̄2B 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.
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Dates et versions

hal-01078351 , version 1 (28-10-2014)

Identifiants

  • HAL Id : hal-01078351 , version 1

Citer

M. A. Gannouni, N. E. Jaidane, Ph. Halvick, T. Stoecklin, M. Hochlaf. Accurate global potential energy surface for the H + OH+ collision. Journal of Chemical Physics, 2014, 140, pp.184306. ⟨hal-01078351⟩
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