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Accurate Energetics for the Unimolecular Decomposition of HN2We report internally contracted configuration interaction (ICCI) calculations along the constrained energy minimum (CEM) path for the addition of H to N2 with both CC-pVQZ and augmented CC-pVQZ basis sets. The results agree to within 0.5 kcal/mol with the larger basis set results of Walch, which were used to calibrate the HN2 potential energy surface used by Koizumi, Schatz, and Walch in coupled channel calculations to determine the lifetimes for unimolecular decay of the lowest vibrational levels of HN2. These small changes in the potential energy surface should have no significant effect on the computed lifetimes.
Document ID
20020010912
Acquisition Source
Ames Research Center
Document Type
Abstract
Authors
Walch, Stephen P.
(Thermoscience Inst. Moffett Field, CA United States)
Langhoff, S. R.
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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