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A Theoretical Study of BF + OH and BO + HF Reactions

Published online by Cambridge University Press:  10 February 2011

M. R. Soto
M. R. Soto*
Affiliation:
Laboratory for Computational Physics and Fluid Dynamics, Code 6410, Naval Research Laboratory, Washington, DC 20375–5344, [email protected]
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Abstract

The reactions of BF + OH and BO + HF are critical reactions in the reaction mechanism of fluorine-enriched boron combustion.1 In this study, ab initio multiconfigurational methods have been used to calculate energies, optimized geometries, harmonic vibrational frequencies and zero-point energies for reactants, products and intermediates of these reactions. Results for the following reactive pathways will be discussed:

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 418: Symposium GG – Decomposition, Combustion, and Detonation Chemistry of Energetic Materials , 1995 , 181
Copyright
Copyright © Materials Research Society 1996

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References

1. Brown, R. C., Kolb, C. E., Yetter, R. A., Dryer, F. L., Rabitz, H., Combustion and Flame, 101, 221 (1995).Google Scholar
2. Soto, M. R., J. of Phys. Chem., 99, 6540 (1995).Google Scholar
3. Anderson, S., private communication.Google Scholar
4. Roos, B. O., Taylor, P. R. and Siegbahn, P. E. M., Chem. Phys., 48, 152 (1980).Google Scholar
5. Hehre, W. J., , W. J., Radom, L., Schleyer, P. v. R., Pople, J. A., Ab Initio Molecular Orbital Theory, John Wiley & Sons, New York, 1986, p. 95.Google Scholar
6. Dunning, T. H. Jr, J. Chem. Phys., 90, 1007 (1989).Google Scholar
7. Kendall, R. A., Dunning, T. H. Jr and Harrison, R. J., J. Chem. Phys., 96, 6796 (1992).Google Scholar
8. Saxe, P., Martin, R., Page, M. and Lengsfield, B. H., MESA (Molecular Electronic Structure Applications).Google Scholar