NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Calculations on the rate of the ion-molecule reaction between NH3(+) and H2The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.
Document ID
19910055857
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Herbst, Eric
(Duke University Durham, NC, United States)
Defrees, D. J.
(Duke Univ. Durham, NC, United States)
Talbi, D.
(Duke Univ. Durham, NC, United States)
Pauzat, F.
(Molecular Research Institute Palo Alto, CA, United States)
Koch, W.
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 15, 2013
Publication Date
June 15, 1991
Publication Information
Publication: Journal of Chemical Physics
Volume: 94
Issue: 12:00 PM
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
91A40480
Funding Number(s)
CONTRACT_GRANT: NAG2-16
CONTRACT_GRANT: NSF AST-89-15190
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available