Accession Number : ADA324457

Title :   Semi-Empirical Potential Energy Surfaces of (ArH2O)+ System.

Descriptive Note : Final rept.,

Corporate Author : ISRAEL ATOMIC ENERGY COMMISSION YAVNE SOREQ RESEARCH ESTABLISHMENT

Personal Author(s) : Baer, Michael ; Last, I. ; Szichman, H.

PDF Url : ADA324457

Report Date : 23 JUN 1994

Pagination or Media Count : 42

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.

Descriptors :   *MOLECULAR VIBRATION, *CHARGE TRANSFER, *POTENTIAL ENERGY, COUPLING(INTERACTION), ISRAEL, WATER, RESONANCE, GROUND STATE, ARGON, EXOTHERMIC REACTIONS, ELECTROSTATICS.

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE