Ab-initio-based model for the charge transfer mechanisms in Ar+ + H2O collisions

S. Adamson, A. A. Buchachenko, A. I. Dement'ev, R. A. Dressler, F. X. Gadea, N. F. Stepanov, A. V. Zaitsevskii

Research output: Contribution to journalArticlepeer-review


The mechanism of the charge-transfer reaction between water molecules and argon ions is analysed using a two-dimensional model with the reaction and HOH bending coordinates, which maintains the C2v symmetry of the reaction system. Potential energy surfaces and nonadiabatic coupling matrix elements are computed using ab initio Möller-Plesset perturbation theory with multiple partitioning of the full Hamiltonian. Both ab initio calculations and semiclassical simulations of the vibrational distributions of the product H2O+(Ã) ion indicate two possible charge-transfer mechanisms. The first involves a nonadiabatic transition induced by radial coupling, whereas the second is governed by the curve crossing along the bending coordinate. The coexistence of two mechanisms agrees qualitatively with that inferred from the experimental measurements.

Original languageEnglish
Pages (from-to)19-29
Number of pages11
JournalInternational Journal of Mass Spectrometry
Issue number1-3
Publication statusPublished - 29 Dec 2000
Externally publishedYes


  • Argon ions
  • Charge-transfer reaction
  • Water molecules


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