110
3 Vibrational Up-Pumping: Predicting Impact Sensitivity of Some …
73. Pinna RS, Rudi´ c S, Parker SF, Armstrong J, Zanetti M, Škoro G, Waller SP, Zacek D, Smith
CA, Capstick MJ et al (2018) The neutron guide upgrade of the TOSCA spectrometer. Nucl
Instrum Methods Phys Res Sect A Accel Spectrometers Detect Assoc Equip 896:8–74
74. Arnold O, Bilheux JC, Borreguero JM, Buts A, Campbell SI, Chapon L, Doucet M, Draper
N, Ferraz Leal R, Gigg MA et al (2014) Mantid—data analysis and visualization package
for neutron scattering and μ SR experiments. Nucl Instrum Methods Phys Res Sect A Accel
Spectrometers Detect Assoc Equip 764:156–166
75. Dymkowski K, Parker SF, Fernandez-Alonso F, Mukhopadhyay S (2018) AbINS: the modern
software for INS interpretation. Phys B Condens Matter, In Press, pp 1–6
76. Aduev BP, Aluker ÉD, Belokurov GM, Ya Zakharov, Krechetov aG (1999) Explosive
decomposition of heavy-metal azides. J Exp Theor Phys 89(5):906–915
77. Aduev BP, Aluker ED, Kriger VG, Zakharov YA (1997) Study of silver azide explosive
decomposition by stpectroscopic methods with high temporal resolution. Solid State Ionics
101–103:33–36
78. Zhu W, Xiao H (2010) First-principles band gap criterion for impact sensitivity of energetic
crystals: a review. Struct Chem 21(3):657–665
79. Droghetti A, Rungger I, Das Pemmaraju C, Sanvito S (2016) Fundamental gap of molecular
crystals via constrained density functional theory. Phys Rev B 93(19):1–8
80. Yedukondalu N, Ghule VD, Vaitheeswaran G (2013) Computational study of structural
electronic and optical properties of crystalline NH 4 N 3
81. Zhu W, Xiao H (2007) Ab Initio study of electronic structure and optical properties of heavy
metal azides: TlN 3 , AgN 3 and CuN 3 . J Comput Chem 29(2):176–184
82. Zhu W, Xiao H (2007) First-principles study of structural and vibrational properties of
crystalline silver azide under high pressure. J Solid State Chem 180(12):3521–3528
83. Zhu W, Xiao J, Xiao H (2006) Comparative first-principles study of structural and optical
properties of alkali metal azides. J Phys Chem B 110(20):9856–9862
84. Zhu W, Xu X, Xiao H (2007) Electronic structure and optical properties of crystalline strontium
azide and barium azide by ab initio pseudopotential plane-wave calculations. J Phys Chem
Solids 68(9):1762–1769
85. Liu QJ, Zeng W, Liu FS, Liu ZT (2013) First-principles study of hydronitrogen compounds:
molecular crystalline NH 4 N 3 and N 2 H 5 N 3 . Comput Theor Chem 1014:37–42
86. Zhang H, Cheung F, Zhao F, Cheng X (2009) Band gaps and the possible effect on impact
sensitivity for some nitro aromatic explosive materials. Int J Quantum Chem 109:1547–1552
87. Polak M, Gruebele M, Saykally R (1987) V modulation laser spectroscopy of negative ions:
the v3 band of azide (N3-). J Am Chem Soc 109(10):2884–2887
88. Bryant JI (1964) Vibrational spectrum of sodium azide single crystals. J Chem Phys
40(11):3195–3203
89. Parker SF, Refson K, Williams KPJ, Da Braden, Hudson BS, Yvon K (2006) Spectroscopic
and Ab Initio characterization of the [ReH9]2-Ion. Inorg Chem 45(26):10951–10957
90. Mitchell PC, Parker SF, Ramirez-Cuesta AJ, Tomkinson J (2005) The theory of inelastic neutron
scattering spectroscopy. World Scientific, In Vibrational Spectroscopy with Neutrons, pp 13–65
91. Kirchartz T, Rau U (2017) Decreasing radiative recombination coefficients via an indirect band
gap in lead halide perovskites. J Phys Chem Lett 8(6):1265–1271
92. Aduev BP, Aluker ÉD, Belokurov GM, Drobchik AN, Zakharov YA, Krechetov AG, Mitrofanov
AY (2000) Preexplosion phenomena in heavy metal azides. Combust Explos Shock Waves
36(5):622–632
93. Paulatto L, Mauri F, Lazzeri M (2013) Anharmonic properties from a generalized third-order
ab initio approach: theory and applications to graphite and graphene. Phys Rev B-Condens
Matter Mater Phys 87(21):1–18
94. Fried LE, Ruggiero aJ (1994) Energy-transfer rates in primary secondary and insensitive
explosives. J Phys Chem 98(39):9786–9791
95. Ye, Koshi M (2006) Theoretical studies of energy transfer rates of secondary explosives. J Phys
Chem B 110(37):18515–18520
3 Vibrational Up-Pumping: Predicting Impact Sensitivity of Some …
73. Pinna RS, Rudi´ c S, Parker SF, Armstrong J, Zanetti M, Škoro G, Waller SP, Zacek D, Smith
CA, Capstick MJ et al (2018) The neutron guide upgrade of the TOSCA spectrometer. Nucl
Instrum Methods Phys Res Sect A Accel Spectrometers Detect Assoc Equip 896:8–74
74. Arnold O, Bilheux JC, Borreguero JM, Buts A, Campbell SI, Chapon L, Doucet M, Draper
N, Ferraz Leal R, Gigg MA et al (2014) Mantid—data analysis and visualization package
for neutron scattering and μ SR experiments. Nucl Instrum Methods Phys Res Sect A Accel
Spectrometers Detect Assoc Equip 764:156–166
75. Dymkowski K, Parker SF, Fernandez-Alonso F, Mukhopadhyay S (2018) AbINS: the modern
software for INS interpretation. Phys B Condens Matter, In Press, pp 1–6
76. Aduev BP, Aluker ÉD, Belokurov GM, Ya Zakharov, Krechetov aG (1999) Explosive
decomposition of heavy-metal azides. J Exp Theor Phys 89(5):906–915
77. Aduev BP, Aluker ED, Kriger VG, Zakharov YA (1997) Study of silver azide explosive
decomposition by stpectroscopic methods with high temporal resolution. Solid State Ionics
101–103:33–36
78. Zhu W, Xiao H (2010) First-principles band gap criterion for impact sensitivity of energetic
crystals: a review. Struct Chem 21(3):657–665
79. Droghetti A, Rungger I, Das Pemmaraju C, Sanvito S (2016) Fundamental gap of molecular
crystals via constrained density functional theory. Phys Rev B 93(19):1–8
80. Yedukondalu N, Ghule VD, Vaitheeswaran G (2013) Computational study of structural
electronic and optical properties of crystalline NH 4 N 3
81. Zhu W, Xiao H (2007) Ab Initio study of electronic structure and optical properties of heavy
metal azides: TlN 3 , AgN 3 and CuN 3 . J Comput Chem 29(2):176–184
82. Zhu W, Xiao H (2007) First-principles study of structural and vibrational properties of
crystalline silver azide under high pressure. J Solid State Chem 180(12):3521–3528
83. Zhu W, Xiao J, Xiao H (2006) Comparative first-principles study of structural and optical
properties of alkali metal azides. J Phys Chem B 110(20):9856–9862
84. Zhu W, Xu X, Xiao H (2007) Electronic structure and optical properties of crystalline strontium
azide and barium azide by ab initio pseudopotential plane-wave calculations. J Phys Chem
Solids 68(9):1762–1769
85. Liu QJ, Zeng W, Liu FS, Liu ZT (2013) First-principles study of hydronitrogen compounds:
molecular crystalline NH 4 N 3 and N 2 H 5 N 3 . Comput Theor Chem 1014:37–42
86. Zhang H, Cheung F, Zhao F, Cheng X (2009) Band gaps and the possible effect on impact
sensitivity for some nitro aromatic explosive materials. Int J Quantum Chem 109:1547–1552
87. Polak M, Gruebele M, Saykally R (1987) V modulation laser spectroscopy of negative ions:
the v3 band of azide (N3-). J Am Chem Soc 109(10):2884–2887
88. Bryant JI (1964) Vibrational spectrum of sodium azide single crystals. J Chem Phys
40(11):3195–3203
89. Parker SF, Refson K, Williams KPJ, Da Braden, Hudson BS, Yvon K (2006) Spectroscopic
and Ab Initio characterization of the [ReH9]2-Ion. Inorg Chem 45(26):10951–10957
90. Mitchell PC, Parker SF, Ramirez-Cuesta AJ, Tomkinson J (2005) The theory of inelastic neutron
scattering spectroscopy. World Scientific, In Vibrational Spectroscopy with Neutrons, pp 13–65
91. Kirchartz T, Rau U (2017) Decreasing radiative recombination coefficients via an indirect band
gap in lead halide perovskites. J Phys Chem Lett 8(6):1265–1271
92. Aduev BP, Aluker ÉD, Belokurov GM, Drobchik AN, Zakharov YA, Krechetov AG, Mitrofanov
AY (2000) Preexplosion phenomena in heavy metal azides. Combust Explos Shock Waves
36(5):622–632
93. Paulatto L, Mauri F, Lazzeri M (2013) Anharmonic properties from a generalized third-order
ab initio approach: theory and applications to graphite and graphene. Phys Rev B-Condens
Matter Mater Phys 87(21):1–18
94. Fried LE, Ruggiero aJ (1994) Energy-transfer rates in primary secondary and insensitive
explosives. J Phys Chem 98(39):9786–9791
95. Ye, Koshi M (2006) Theoretical studies of energy transfer rates of secondary explosives. J Phys
Chem B 110(37):18515–18520