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Computed potential energy surfaces for chemical reactionsQuantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).
Document ID
19940028530
Acquisition Source
Legacy CDMS
Document Type
Contractor Report (CR)
Authors
Walch, Stephen P. (Eloret Corp. Palo Alto, CA, United States)
Date Acquired
September 6, 2013
Publication Date
May 9, 1994
Subject Category
Inorganic And Physical Chemistry
Report/Patent Number
NASA-CR-195835
NAS 1.26:195835
Accession Number
94N33036
Funding Number(s)
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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