Terahertz spectroscopy and solid-state density functional theory simulations of the improvised explosive oxidizers potassium nitrate and ammonium nitrate

Journal of Physical Chemistry A

Volumn 115, Issue 44, 2011, Pages 12410-12418

  Witko, Ewelina M ^a   Buchanan, William D ^a   Korter, Timothy M ^a  

^a SYRACUSE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIUM NITRATE; CRYSTALLINE POLYMORPHS; CRYSTALLINE STRUCTURE; IMPROVISED EXPLOSIVES; IONIC SOLIDS; NONDESTRUCTIVE METHODS; POLYMORPHIC TRANSITIONS; POTASSIUM NITRATE; ROOM TEMPERATURE; SOLID-STATE DENSITY; SPACE GROUPS; SPACE-GROUP SYMMETRY; SPECTRAL FEATURE; TEMPERATURE DEPENDENCE; TERAHERTZ ABSORPTION; TERAHERTZ SPECTRA;

ABSORPTION; ABSORPTION SPECTROSCOPY; AMMONIUM COMPOUNDS; CRYSTAL SYMMETRY; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; NITRATES; ROTATION;

TERAHERTZ SPECTROSCOPY;

EID: 80455168657     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2075429     Document Type: Article

References (53)

1. Konek, C.; Wilkinson, J.; Esenturk, O.; Heilweil, E.; Kemp, M. Proc. SPIE: Int. Soc. Opt. Eng. 2009, 7311, 73110K/1
2. Wilkinson, J.; Caulder, S. M.; Portieri, A. Proc. SPIE: Int. Soc. Opt. Eng. 2008, 6949, 694904/1
3. Wilkinson, J.; Konek, C. T.; Moran, J. S.; Witko, E. M.; Korter, T. M. Chem. Phys. Lett. 2009, 478, 172
4. Chen, J.; Chen, Y.; Zhao, H.; Bastiaans, G. J.; Zhang, X. C. Opt. Express 2007, 15, 12060
5. Fitzgerald, A. J.; Cole, B. E.; Taday, P. F. J. Pharm. Sci. 2005, 94, 177
6. Strachan, C. J.; Taday, P. F.; Newnham, D. A.; Gordon, K. C.; Zeitler, J. A.; Pepper, M.; Rades, T. J. Pharm. Sci. 2005, 94, 837
7. Zeitler, J. A.; Taday, P. F.; Newnham, D. A.; Pepper, M.; Gordon, K. C.; Rades, T. J. Pharm. Pharmacol. 2007, 59, 209
8. King, M. D.; Buchanan, W. D.; Korter, T. M. Anal. Chem. 2011, 83, 3786
9. Zhu, W.; Xiao, J.; Ji, G.; Zhao, F.; Xiao, H. J. Phys. Chem. B 2007, 111, 12715
10. McCrone, W. C. Microscope 2001, 49, 47
11. Holden, J. R.; Dickinson, C. W. J. Phys. Chem. 1975, 79, 249
12. Brehat, F.; Hadni, A. Rev. Phys. Appl. 1975, 10, 47
13. Brooker, M. H. Can. J. Chem. 1977, 55, 1242
14. Nimmo, J. K.; Lucas, B. W. J. Phys. C 1973, 6, 201
15. Nimmo, J. K.; Lucas, B. W. Acta Crystallogr. B 1976, B32, 1968
16. Christensen, A. N.; Norby, P.; Hanson, J. C.; Shimada, S. J. Appl. Crystallogr. 1996, 29, 265
17. Ramnarine, R.; Sherman, W. F. J. Mol. Struct. 1986, 143, 33
18. Rapoport, E.; Kennedy, G. C. Phys. Chem. Solids 1965, 26, 1995
19. Bridgman, P. W. Proc. Am. Acad. Arts Sci. 1916, 51, 581
20. Ahtee, M.; Smolander, K. J.; Lucas, B. W.; Hewat, A. W. Acta Crystallogr. B: Struct. Sci. 1983, B39, 685
21. Nagatani, M.; Seiyama, T.; Sakiyama, M.; Suga, H.; Seki, S. Bull. Chem. Soc. Jpn. 1967, 40, 1833
22. Vol'fkovich, S. I.; Rubinchik, S. M.; Kozhin, V. M. Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.) 1954, 167
23. Lowry, T. M.; Hemmings, F. C. J. Soc. Chem. Ind., London 1920, 39, 101
24. Sorescu, D. C.; Thompson, D. L. J. Phys. Chem. A 2001, 105, 720
25. Lucas, B. W.; Ahtee, M.; Hewat, A. W. Acta Crystallogr. B 1980, B36, 2005
26. Lucas, B. W.; Ahtee, M.; Hewat, A. W. Acta Crystallogr. B 1979, B35, 1038
27. Ahtee, M.; Kurki-Suonio, K.; Lucas, B. W.; Hewat, A. W. Acta Crystallogr. A 1979, A35, 591
28. Choi, C. S.; Mapes, J. E.; Prince, E. Acta Crystallogr. B 1972, 28, 1357
29. Brown, R. N.; McLaren, A. C. Proc. R. Soc. 1962, 266, 329
30. Nahata, A.; Weling, A. S.; Heinz, T. F. Appl. Phys. Lett. 1996, 69, 2321
31. Rice, A.; Jin, Y.; Ma, X. F.; Zhang, X. C.; Bliss, D.; Larkin, J.; Alexander, M. Appl. Phys. Lett. 1994, 64, 1324
32. Wu, Q.; Litz, M.; Zhang, X. C. Appl. Phys. Lett. 1996, 68, 2924
33. King, M. D.; Korter, T. M. J. Phys. Chem. A 2010, 114, 7127
34. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V. R.; Zicovich-Wilson, C. M. Z. Kristallogr. 2005, 220, 571
35. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL06 User's Manual; University of Torino: Torino, Italy, 2006.
36. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
37. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
40. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650
41. Civalleri, B.; Ferrari, A. M.; Llunell, M.; Orlando, R.; Merawa, M.; Ugliengo, P. Chem. Mater. 2003, 15, 3996
42. Dovesi, R.; Roetti, C.; Freyria-Fava, C.; Prencipe, M.; Saunders, V. R. Chem. Phys. 1991, 156, 11
43. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
44. Pascale, F.; Zicovich-Wilson, C. M.; Gejo, F. L.; Civalleri, B.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 888
45. Grimme, S. J. Comput. Chem. 2006, 27, 1787
46. Zicovich-Wilson, C. M.; Dovesi, R.; Saunders, V. R. J. Chem. Phys. 2001, 115, 9708
47. Sherwood, P. M. A. Vibrational Spectroscopy of Solids; Monographs on Physical Chemistry; Cambridge University Press: Cambridge, U.K., 1972
48. Aydinol, M. K.; Mantese, J. V.; Alpay, S. P. J. Phys.: Condens. Matter 2007, 19, 496210/1
49. Bandyopadhyay, A.; Sengupta, A.; Barat, R. B.; Gary, D. E.; Federici, J. F.; Chen, M.; Tanner, D. B. Int. J. Infrared Millimeter Waves 2007, 28, 969
50. Huang, F.; Federici, J.; Gary, D.; Barat, R.; Zimdars, D. AIP Conf. Proc. 2005, 760, 578
51. Akiyama, K.; Morioka, Y.; Nakagawa, I. Bull. Chem. Soc. Jpn. 1981, 54, 1662
52. Ahtee, M.; Smolander, K. J.; Lucas, B. W.; Hewat, A. W. Acta Crystallogr. C: Cryst. Struct. Commun. 1983, C39, 651
53. Choi, C. S.; Prask, H. J. Acta Crystallogr. B: Struct. Sci. 1983, B39, 414