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Ab Initio Studies of Chlorine Oxide and Nitrogen Oxide Species of Interest in Stratospheric ChemistryThe ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of chlorine oxide and nitrogen oxide species will be demonstrated by presentation of some example studies. In particular the geometrical structures, vibrational spectra, and heats of formation Of ClNO2, CisClONO, and trans-ClONO are shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the ab initio results are shown to fill in the gaps and to resolve the experimental controversy. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of ClONO2, HONO2, ClOOC17 ClOOH, and HOOH will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of the experimental studies.
Document ID
20020034942
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1995
Subject Category
Geophysics
Meeting Information
Meeting: The Atmospheric Effects of Aviation
Location: Virginia Beach, VA
Country: United States
Start Date: April 23, 1995
End Date: April 28, 1995
Funding Number(s)
PROJECT: RTOP 232-01-04
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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