Semi-Empirical Potential Energy Surfaces of (ArH2O)+ System.
Abstract
In order to study the exothermic charge transfer reaction Ar(+) + H2O right arrow Ar + (H2O)(+) the semiempirical calculation of the (ArH2O)(+) potential energy surfaces (PESs) is performed. These PESs are used to calculate the vibrational modes of the molecular species involved, in particular the highly excited vibronic bending modes of the reaction product (H2O)(+). It was found that the bending modes are affected by the stretching bending coupling. It is shown that at superthermal collision energies the electrostatic approximation is not valid anymore as the electron hop occurs mainly in the strong interaction region. According to the results of the full scale calculation the reagents Ar(+) + H2O vibrational ground state is in near resonance with the excited bending (0,9,0) state of the products Ar + (H2O)(+) along the whole interaction region. In a derivation based on simplifying assumptions (R.A. Dressler, J.A. Gardner, R.H.Salter, and E.Murad, J.Chem.Phys. 96, 1062 (1992)) the PESs were found to be significantly different in particularly the Ar(+) + H2O vibrational ground state crosses the Ar + (H20)(+) bending manifold in the strong interaction region.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 23, 1994
- Accession Number
- ADA324457
Entities
People
- H. Szichman
- I. Last
- Michael Baer
Organizations
- Israel Atomic Energy Commission