On the release of stored energy from energetic materials

Advances in Quantum Chemistry

Volumn 69, Issue , 2014, Pages 31-69

  Bernstein, Elliot R ^a  

^a Veterinary Dentistry and Oral Surgery   (United States)

Author keywords

Adiabatic potential energy surfaces; Energetic materials; Furazans; Imidazoles; Model systems; Nitramines; Nonadiabatic intersections; PETN; Tetrazines

Indexed keywords

EID: 84893783280     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/B978-0-12-800345-9.00002-7     Document Type: Chapter

References (71)

1. Windawi H.M., Varma S.P., Cooper C.B., Williams F. Analysis of Lead Azide Thin Films by Rutherford Backscattering. J. Appl. Phys. 1976, 47:3418-3420.
2. Schanda J., Baron B., Williams F. Low Temperature Photoluminescence of Lead Azide. J. Lumin. 1974, 9:338-342.
3. Varma S.P., Williams F. Infrared Absorption Spectra of Doped and Undoped Lead Azide. J. Chem. Phys. 1973, 59:912-914.
4. Williams F. Electronic States of Solid Explosives and Their Probable Role in Detonations. Adv. Chem. Phys. 1971, 21:289.
5. Sharma J., Forbes J.W., Coffey C.S., Liddiard T.P. The Physical and Chemical Nature of Sensitization Centers Left from Hot Spots Caused in Triaminotrinitrobenzene by Shock or Impact. J. Phys. Chem. 1987, 91:5139-5144.
6. Sharma J., Beard B.C., Chaykovsky M. Correlation of Impact Sensitivity with Electronic Levels and Structure of Molecules. J. Phys. Chem. 1991, 95:1209-1213.
7. Dreger Z.A., Gruzdkov Y.A., Gupta Y.M., Dick J.J. Shock Wave Induced Decomposition Chemistry of Pentaerythritol Tetranitrate Single Crystals: Time-Resolved Emission Spectroscopy. J. Phys. Chem. B 2001, 106:247-256.
8. Tsuboi Y., Seto T., Kitamura N. Laser-Driven Shock Wave-Induced Triboluminescence of an Organic Crystal: Toward a Semiquantitative Study. J. Phys. Chem. B 2003, 107:7547-7550.
9. Aduev B.P., Aluker E.D., Kuklja M.M., Kunz A.B., Younk E.H. Luminescence of Lead Azide Induced by the Electron Accelerator Pulse. J. Lumin. 2000, 91:41-48.
10. Kuklja M.M., Rashkeev S.N., Zerilli F.J. Ab Initio Calculations of the Electronic Structure of 1,1-Diamino-2,2.Dinitroethylene. Shock Compression of Condensed Matter-2003, Pts 1 and 2, Proceedings 2004, Vol. 706:363-366. American Institute of Physics, Melville. M.D. Furnish, Y.M. Gupta, J.W. Forbes (Eds.).
11. Reed E.J., Joannopoulos J.D., Fried L.E. Electronic Excitations in Shocked Nitromethane. Phys. Rev. B 2000, 62:16500-16509.
12. Manaa M., Fried L., Reed E. Explosive Chemistry: Simulating the Chemistry of Energetic Materials at Extreme Conditions. J. Comput. Aided Mater. Des. 2003, 10:75-97.
13. Manaa M.R., Fried L.E. Intersystem Crossings in Model Energetic Materials. J. Phys. Chem. A 1999, 103:9349-9354.
14. Kuklja M.M., Stefanovich E.V., Kunz A.B. An Excitonic Mechanism of Detonation Initiation in Explosives. J. Chem. Phys. 2000, 112:3417-3423.
15. Kuklja M.M., Aduev B.P., Aluker E.D., Krasheninin V.I., Krechetov A.G., Mitrofanov A.Y. Role of Electronic Excitations in Explosive Decomposition of Solids. J. Appl. Phys. 2001, 89:4156-4166.
16. Kuklja M.M., Kunz A.B. Ab Initio Simulation of Defects in Energetic Materials. Part I. Molecular Vacancy Structure in RDX Crystal. J. Phys. Chem. Solids 2000, 61:35-44.
17. Tarver C.M. Effect of Electric Fields on the Reaction Rates in Shock Initiating and Detonating Solid Explosives. Shock Compression of Condensed Matter-2011, Pts 1 and 2 2012, 1426. American Physical Society Publication. M.L. Elert, W.T. Buttler, J.P. Borg, J.L. Jordan, T.J. Vogler (Eds.).
18. Kunz A.B., Beck D.R. Possible Role of Charged Defects in Molecular-Solids. Phys. Rev. B 1987, 36:7580-7585.
19. Tasker D.G., Dick R.D., Wilson W.H. Mechanical Properties of Explosives Under High Deformation Loading Conditions. Shock Compression of Condensed Matter-1997 1998, Vol. 429:591-594. American Institute of Physics, Melville. S.C. Schmidt, D.P. Dandekar, J.W. Forbes (Eds.).
20. Nikitin E.E. Theory of Thermally Induced Gas Phase Reaction 1966, Indiana University Press, Bloomington, lN.
21. Nikitin E.E. Theory of Elementary Atomic and Molecular Processes in Gases 1974, Clarendon Press, Oxford.
22. Klessinger Martin, Michl Josef Excited States and Photochemistry of Organic Molecules 1995, Wiley-VCH, New York.
23. Turro Nicholas J., Scaiano J.C., Ramamurthy V. Modern Molecular Photochemistry of Organic Molecules 2010, University Science Books, Sausalito, CA.
24. Nakamura H. Nonadiabatic Transition: Concepts, Basic Theories and Applications 2012, World Scientific Publishing Company, New Jersey.
25. Platz Matthew S., Moss Robert A., Maitland Jones J. Reviews of Reactive Intermediate Chemistry 2007, John Wiley & Sons, Hoboken, NJ.
26. Olivucci M. Computational Photochemistry 2005, Elsevier, Netherlands, Amsterdam.
27. Baer M. Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections 2006, John Wiley & Sons, Hoboken, NJ.
28. Holbrook K.A., Pilling M.J., Robertson S.H. Unimolecular Reactions 1996, John Wiley & Sons, Hoboken, NJ.
29. Im H.S., Bernstein E.R. Photodissociation of NO2 in the Region 217-237 nm: Nascent NO Energy Distribution and Mechanism. J. Phys. Chem. A 2002, 106:7565-7572.
30. Fischer N., Gao L., Klapötke T.M., Stierstorfer J. Energetic Salts of 5,5'-Bis(Tetrazole-2-Oxide) in a Comparison to 5,5'-Bis(Tetrazole-1-Oxide) Derivatives. Polyhedron 2013, 51:201-210.
31. Fischer D., Klapötke T.M., Piercey D.G., Stierstorfer J. Synthesis of 5-Aminotetrazole-1 N-oxide and Its Azo Derivative: A Key Step in the Development of New Energetic Materials. Chem. Eur. J. 2013, 19:4602-4613.
32. Guo Y., Bhattacharya A., Bernstein E.R. Decomposition of Excited Electronic State S-Tetrazine and Its Energetic Derivatives. J. Chem. Phys. 2011, 134:024318.
33. Kimmel A.V., Sushko P.V., Shluger A.L., Kuklja M.M. Effect of Charged and Excited States on the Decomposition of 1,1-Diamino-2,2-Dinitroethylene Molecules. J. Chem. Phys. 2007, 126:234711.
34. Kunz A.B., Kuklja M.M., Botcher T.R., Russell T.P. Initiation of Chemistry in Molecular Solid by Processes Involving Electronic Excited States. Thermochim. Acta 2002, 384:279.
35. Aluker E.D., Krechetov A.G., Mitrofanov A.Y., Zverev A.S., Kuklja M.M. Understanding Limits of the Thermal Mechanism of Laser Initiation of Energetic Materials. J. Phys. Chem. C 2012, 116:24482-24486.
36. Aluker E.D., Krechetov A.G., Mitrofanov A.Y., Nurmukhametov D.R., Kuklja M.M. Laser Initiation of Energetic Materials: Selective Photoinitiation Regime in Pentaerythritol Tetranitrate. J. Phys. Chem. C 2011, 115:6893-6901.
37. Kuklja M.M., Rashkeev S.N. Shear-Strain-Induced Structural and Electronic Modifications of the Molecular Crystal 1,1-Diamino-2,2-Dinitroethylene: Slip-Plane Flow and Band Gap Relaxation. Phys. Rev. B 2007, 75:104111.
38. Kuklja M.M. On the Initiation of Chemical Reactions by Electronic Excitations in Molecular Solid. Appl. Phys. A 2003, 76:359-366.
39. Wu C.J., Fried L.E. Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push-Pull Nitroaromatic: TATB. J. Phys. Chem. A 2000, 104:6447-6452.
40. Manaa M.R., Schmidt R.D., Overturf G.E., Watkins B.E., Fried L.E., Kolb J.R. Towards Unraveling the Photochemistry of TATB. Thermochim. Acta 2002, 384:85-90.
41. Manaa M.R., Yarkony D.R. On the Role of Conical Intersections of Two Potential Energy Surfaces of the Same Symmetry in Photodissociation. 2. CH3SCH3. fwdarw. CH3S + CH3. J. Am. Chem. Soc. 1994, 116:11444-11448.
42. Rice B.M., Mattson W., Grosh J., Trevino S.F. Molecular-Dynamics Study of Detonation. I. A Comparison with Hydrodynamic Predictions. Phys. Rev. E 1996, 53:611-622.
43. Rice B.M., Mattson W., Grosh J., Trevino S.F. Molecular-Dynamics Study of Detonation. II. The Reaction Mechanism. Phys. Rev. E. 1996, 53:623-635.
44. Chakraborty D., Muller R.P., Dasgupta S., Goddard W.A. Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine): An Ab Initio Study. J. Phys. Chem. A 2001, 105:1302-1314.
45. Chakraborty D., Muller R.P., Dasgupta S., Goddard W.A. The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-Triazine). An Ab Initio Study. J. Phys. Chem. A 2000, 104:2261-2272.
46. Robb, M. A. http://www.ch.ic.ac.uk/robb/casscf_benzene_handout.php.
47. Palmer I.J., Ragazos I.N., Bernardi F., Olivucci M., Robb M.A. An MC-SCF Study of the S1 and S2 Photochemical Reactions of Benzene. J. Am. Chem. Soc. 1993, 115:673-682.
48. Neumann J.V., Wigner E. Zur Erklärung einiger Eigenschaften der Spektren aus der Quantenmechanik des Drehelektrons. Zeitsch. Phys. A Hadrons Nuclei 1928, 49:73-94.
49. Kauzmann W. Quantum Chemistry 1957, 536. Academic Press, New York.
50. Domcke Wolfgang, Yarkony David R., Köppel H. Conical Intersections: Electronic Structure, Dynamics and Spectroscopy 2004, World Scientific Publishing, Singapore.
51. Yarkony D.R. Diabolical Conical Intersections. Rev. Mod. Phys. 1996, 68:985-1013.
52. Yarkony D.R. Nonadiabatic Quantum Chemistry-Past, Present, and Future. Chem. Rev. 2011, 112:481-498.
53. Köppel H., Barentzen H., Yarkony D.R. The Jahn-Teller Effect. Fundamentals and Implications for Physics and Chemistry 2009, Springer, Berlin.
54. Bhattacharya, A. Ph.D. Thesis, Chemistry, Colorado State University, 2009.
55. Rappé A.K., Bernstein E.R. Ab Initio Calculation of Nonbonded Interactions: Are We There Yetα. J. Phys. Chem. A 2000, 104:6117-6128.
56. Bhattacharya A., Guo Y.Q., Bernstein E.R. Experimental and Theoretical Exploration of the Initial Steps in the Decomposition of a Model Nitramine Energetic Material: Dimethylnitramine. J. Phys. Chem. A 2009, 113:811-823.
57. Houston P.L. Chemical Kinetics and Reaction Dynamics 2001, 102. McGraw-Hill, New York.
58. Steinfeld Jeffrey I., Francisco Joseph S., Hase W.L. Chemical Kinetics and Dynamics 1998, 308ff. Prentice Hall, Englewood Cliffs, NJ.
59. Levine Raphael D., Bernstein R.B. Molecular Reaction Dynamics and Chemical Reactivity 1987, 187ff. Oxford University Press, New York.
60. Svensson M., Humbel S., Froese R.D.J., Matsubara T., Sieber S., Morokuma K. ONIOM: A Multilayered Integrated MO+MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(t-Bu)(3))(2)+H-2 Oxidative Addition. J. Phys. Chem. 1996, 100:19357-19363.
61. Svensson M., Humbel S., Morokuma K. Energetics Using the Single Point IMOMO (Integrated Molecular Orbital +Molecular Orbital) Calculations: Choices of Computational Levels and Model System. J. Chem. Phys. 1996, 105:3654-3661.
62. Humbel S., Sieber S., Morokuma K. The IMOMO Method: Integration of Different Levels of Molecular Orbital Approximations for Geometry Optimization of Large Systems: Test for n-Butane Conformation and S(N)2 Reaction: RCl+Cl. J. Chem. Phys. 1996, 105:1959-1967.
63. Vreven T., Morokuma K. On the Application of the IMOMO (Integrated Molecular Orbital Plus Molecular Orbital) Method. J. Comput. Chem. 2000, 21:1419-1432.
64. Morokuma K. New Challenges in Quantum Chemistry: Quests for Accurate Calculations for Large Molecular Systems. Philos. Trans. R. Soc. Lond. A 2002, 360:1149.
65. Vreven T., Morokuma K. Chapter 3 Hybrid Methods: ONIOM(QM:MM) and QM/MM. Annual Reports in Computational Chemistry 2010, Vol. 2:35-52. Elsevier, New York. D. Spellmeyer (Ed.).
66. Bhattacharya A., Bernstein E.R. Nonadiabatic Decomposition of Gas-Phase RDX Through Conical Intersections: An ONIOM-CASSCF Study. J. Phys. Chem. A 2011, 115:4135-4147.
67. Guo Y.Q., Bhattacharya A., Bernstein E.R. Excited Electronic State Decomposition of Furazan Based Energetic Materials: 3,3'-Diamino-4,4'-Azoxyfurazan and Its Model Systems, Diaminofurazan and Furazan. J. Chem. Phys. 2008, 128:034303.
68. Bhattacharya A., Guo Y.Q., Bernstein E.R. Unimolecular Decomposition of Tetrazine-N-Oxide Based High Nitrogen Content Energetic Materials from Excited Electronic States. J. Chem. Phys. 2009, 131:194304.
69. Yu Z.J., Bernstein E.R. Decomposition of Pentaerythritol Tetranitrate C(CH(2)ONO(2))(4) Following Electronic Excitation. J. Chem. Phys. 2011, 135:154305.
70. Yu Z., Bernstein E.R. Experimental and Theoretical Studies of the Decomposition of New Imidazole Based Energetic Materials: Model Systems. J. Chem. Phys. 2012, 137:114303.
71. Yu Z., Bernstein E.R. On the Decomposition Mechanisms of New Imidazole-Based Energetic Materials. J. Phys. Chem. A 2013, 117:1756-1764.