Initial mechanisms for the decomposition of electronically excited energetic salts: TKX-50 and MAD-X1

The Journal of Physical Chemistry. a
Bing YuanE R Bernstein

Abstract

Decomposition of energetic salts TKX-50 and MAD-X1 (dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate and dihydroxylammonium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1'-diol, respectively), following electronic state excitation, is investigated both experimentally and theoretically. The NO and N2 molecules are observed as initial decomposition products from the two materials subsequent to UV excitation. Observed NO products are rotationally cold (<25 K) and vibrationally hot (>1500 K). The vibrational temperature of the NO product from TKX-50 is (2600 ± 250) K, (1100 ± 250) K hotter than that produced from MAD-X1. Observed N2 products of these two species are both rotationally cold (<30 K). Initial decomposition mechanisms for these two electronically excited salts are explored at the complete active space self-consistent field (CASSCF) level. Potential energy surface calculations at the CASSCF(8,8)/6-31G(d) level illustrate that conical intersections play an essential role in the decomposition mechanisms. Electronically excited S1 molecules can nonadiabatically relax to the lower electronic state through (S1/S0)CI conical intersections. Both TKX-50 and MAD-X1 have two (S1/S0)CI conical intersections between S1 and S0 states, rel...Continue Reading

References

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Citations

Apr 9, 2018·The Journal of Chemical Physics·Derrick Ampadu BoatengKatharine Moore Tibbetts
Jun 30, 2019·Physical Chemistry Chemical Physics : PCCP·Chuande ZhaoKun Yu
Nov 1, 2017·The Journal of Physical Chemistry. a·Jeremiah P TideyA Alan Pinkerton

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