Terahertz absorption spectrum of triacetone triperoxide (TATP)

被引:26
作者
Wilkinson, John [1 ]
Konek, Christopher T. [1 ]
Moran, Jesse S. [1 ]
Witko, Ewelina M. [2 ]
Korter, Timothy M. [2 ]
机构
[1] USN, Ctr Surface Warfare, Res Dept, Indian Head, MD 20640 USA
[2] Syracuse Univ, Ctr Sci & Technol 1 014, Syracuse, NY 13244 USA
关键词
DENSITY; EXPLOSIVES; EXCHANGE;
D O I
10.1016/j.cplett.2009.07.079
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We report here, for the first time, the terahertz absorption spectrum of triacetone triperoxide (TATP). The experimental spectra are coupled with solid-state density functional theory, and preliminary assignments are provided to gain physical insight into the experimental spectrum. The calculated absorption coefficients are in excellent agreement with experiment. Published by Elsevier B. V.
引用
收藏
页码:172 / 174
页数:3
相关论文
共 15 条
[1]   Theoretical analysis of the terahertz spectrum of the high explosive PETN [J].
Allis, Damian G. ;
Korter, Timothy M. .
CHEMPHYSCHEM, 2006, 7 (11) :2398-2408
[2]   Solid-state modeling of the terahertz spectrum of the high explosive HMX [J].
Allis, DG ;
Prokhorova, DA ;
Korter, TM .
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (05) :1951-1959
[3]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[4]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[5]   Absorption coefficients of selected explosives and related compounds in the range of 0.1-2.8 THz [J].
Chen, Jian ;
Chen, Yunqing ;
Zhao, Hongwei ;
Bastiaans, Glenn J. ;
Zhang, X.-C. .
OPTICS EXPRESS, 2007, 15 (19) :12060-12067
[6]   Differentiation between 1,2,4,5-tetraoxanes and 1,2,4,5,7,8-hexaoxonanes using 1H and 13C NMR analyses [J].
Dong, YX ;
Vennerstrom, JL .
JOURNAL OF HETEROCYCLIC CHEMISTRY, 2001, 38 (02) :463-466
[7]  
Dovesi R., 2006, CRYSTAL06 USERS MANU
[8]   Decomposition of triacetone triperoxide is an entropic explosion [J].
Dubnikova, F ;
Kosloff, R ;
Almog, J ;
Zeiri, Y ;
Boese, R ;
Itzhaky, H ;
Alt, A ;
Keinan, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (04) :1146-1159
[9]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].
HEHRE, WJ ;
DITCHFIELD, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+
[10]   Terahertz optical properties of the high explosive β-HMX [J].
Hooper, J. ;
Mitchell, E. ;
Konek, C. ;
Wilkinson, J. .
CHEMICAL PHYSICS LETTERS, 2009, 467 (4-6) :309-312