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
Jul 23, 2005·The Journal of Chemical Physics·Y Q GuoE R Bernstein
May 19, 2006·Angewandte Chemie·Rajendra P SinghJean'ne M Shreeve
Oct 24, 2007·The Journal of Chemical Physics·Y Q GuoE R Bernstein
Jan 22, 2008·The Journal of Chemical Physics·Y Q GuoE R Bernstein
Jan 16, 2009·The Journal of Physical Chemistry. a·A BhattacharyaE R Bernstein
Nov 26, 2009·The Journal of Chemical Physics·A BhattacharyaE R Bernstein
Oct 12, 2010·Accounts of Chemical Research·Atanu BhattacharyaElliot R Bernstein
Nov 13, 2010·Journal of the American Chemical Society·Michael GöbelJörg Stierstorfer
Jan 19, 2011·The Journal of Chemical Physics·Yuanqing GuoElliot R Bernstein
Mar 1, 2011·The Journal of Physical Chemistry. a·Yuanqing GuoElliot R Bernstein
Mar 10, 2011·Inorganic Chemistry·Thomas M Klapötke, Davin G Piercey
Apr 13, 2011·The Journal of Physical Chemistry. a·A Bhattacharya, E R Bernstein
Oct 6, 2011·Chemistry : a European Journal·Thomas M KlapötkeJörg Stierstorfer
Oct 28, 2011·The Journal of Chemical Physics·Zijun Yu, Elliot R Bernstein
Nov 25, 2011·Chemistry : a European Journal·Kai WangJean'ne M Shreeve
Sep 5, 2012·Angewandte Chemie·Venugopal ThottempudiJean'ne M Shreeve
Sep 25, 2012·The Journal of Chemical Physics·Zijun Yu, Elliot R Bernstein
Nov 17, 2012·Chemistry : a European Journal·Alexander A Dippold, Thomas M Klapötke
Feb 8, 2013·The Journal of Physical Chemistry. a·Zijun Yu, Elliot R Bernstein
May 15, 2013·Chemistry : a European Journal·Niko FischerJörg Stierstorfer
Jun 15, 2013·Journal of the American Chemical Society·Alexander A Dippold, Thomas M Klapötke
Jul 23, 2013·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Roman V Tsyshevsky, Maija M Kuklja
Jul 24, 2013·Chemistry : a European Journal·Alexander A DippoldThomas M Klapötke
Feb 6, 2014·Journal of the American Chemical Society·David FurmanYehuda Zeiri
Feb 25, 2014·The Journal of Chemical Physics·Bing YuanElliot R Bernstein
Feb 12, 2015·The Journal of Chemical Physics·Bing YuanElliot R Bernstein
Citations
Jan 27, 2016·Journal of Molecular Modeling·Song MaYunjun Luo
Apr 4, 2015·The Journal of Chemical Physics·Bing YuanElliot R Bernstein
Jun 24, 2016·The Journal of Chemical Physics·Bing Yuan, Elliot R Bernstein
Dec 3, 2016·Physical Chemistry Chemical Physics : PCCP·Nikita V MuravyevAlla N Pivkina
Jan 9, 2017·The Journal of Chemical Physics·Bing Yuan, Elliot R Bernstein
Apr 9, 2018·The Journal of Chemical Physics·Derrick Ampadu BoatengKatharine Moore Tibbetts
Mar 28, 2020·Physical Chemistry Chemical Physics : PCCP·Tiantian ZhangKun Wang
Mar 12, 2019·Physical Chemistry Chemical Physics : PCCP·Chuande ZhaoJie Sun
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