Theoretical Investigation Of Metastable Polymers Of The Nitrogen Oxides

Walter H. Jones

doi:10.1117/12.943950

3 May 1988 Theoretical Investigation Of Metastable Polymers Of The Nitrogen Oxides

Walter H. Jones

Proceedings Volume 0878, Multifunctional Materials; (1988) https://doi.org/10.1117/12.943950
Event: 1988 Los Angeles Symposium: O-E/LASE '88, 1988, Los Angeles, CA, United States

Abstract

For several reasons, the nitrogen oxides are of interest as possible sources of new metastable polymeric materials which form only at high pressures and may possess superior mechanical properties and thermal/electrical conductivities. In this study, molecular electronic structure calculations, both semi-empirical and ab initio, have been conducted for oligomers of NO, N2O and NO2. A number of linear, cyclic, and stacked forms have been identified as local minima on the potential energy hypersurface. Satisfactory agreement with experiment was found for the known (SN)x. Calculations of the kinetics of depolymerization of the nitrogen oxide oligomers, i.e. of the energy barriers surrounding the metastable species, are under way.

Citation Download Citation

Walter H. Jones "Theoretical Investigation Of Metastable Polymers Of The Nitrogen Oxides", Proc. SPIE 0878, Multifunctional Materials, (3 May 1988); https://doi.org/10.1117/12.943950

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