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Power spectral study of the classical vibrational dynamics of RDX

โœ Scribed by Thomas D. Sewell; Candee C. Chambers; Donald L. Thompson; R.D. Levine

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
840 KB
Volume
208
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Power spectra are employed in a qualitative study of tbe classical vibrational dynamics of the hexahydro-I ,3,5-trinitro-1,3,5triazine molecule (RDX). The aim is to determine whether the dynamics are predominantly chaotic or nonchaotic for energies corresponding to either the zero-point level or those accessible via gas-phase infrared multiphoton excitation. The results indicate the existence of robust, well defined bands in the spectra; each of the chemically distinct internal coordinates yields a power spectrum that can be readily distinguished from those corresponding to other coordinates. However, the extent of intra-mode coupling is apparently greater -even at the zero-point energy -than for other, smaller polyatomic molecules that have been studied recently using similar techniques. Probable explanations for this behavior are proposed and possible implications for the reactive dynamics of large polyatomics are discussed.

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