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Ab Initio Vibrational Levels For HO2 and Vibrational Splittings for Hydrogen Atom TransferWe calculate vibrational levels and wave functions for HO2 using the recently reported ab initio potential energy surface of Walch and Duchovic. There is intramolecular hydrogen atom transfer when the hydrogen atom tunnels through a T-shaped saddle point separating two equivalent equilibrium geometries, and correspondingly, the energy levels are split. We focus on vibrational levels and wave functions with significant splitting. The first three vibrational levels with splitting greater than 2/cm are (15 0), (0 7 1) and (0 8 0) where V(sub 2) is the O-O-H bend quantum number. We discuss the dynamics of hydrogen atom transfer; in particular, the O-O distances at which hydrogen atom transfer is most probable for these vibrational levels. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.
Document ID
20010060148
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Barclay, V. J.
(Toronto Univ. Ontario Canada)
Dateo, Christopher E.
(NASA Ames Research Center Moffett Field, CA United States)
Hamilton, I. P.
(Wilfrid Laurier Univ. Waterloo, Ontario Canada)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1994
Subject Category
Atomic And Molecular Physics
Funding Number(s)
PROJECT: RTOP 537-02-20
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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