A comparison of methods to predict solid phase heats of formation of molecular energetic salts

Journal of Physical Chemistry A

Volumn 113, Issue 1, 2009, Pages 345-352

  Byrd, Edward F C ^a   Rice, Betsy M ^a  

^a U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE RATIOS; COMPARISON OF METHODS; EMPIRICAL APPROACHES; ENERGETIC SALTS; EXPERIMENTAL VALUES; GAS PHASE HEATS; GAS-PHASE; HEAT OF FORMATIONS; HEATS OF FORMATIONS; IONIC CONSTITUENTS; LATTICE ENTHALPIES; SOLID-PHASE;

ENTHALPY; GAS DYNAMICS; SALTS; THERMOCHEMISTRY;

GASES;

EID: 62149122028     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp807822e     Document Type: Article

References (32)

1. Rice, B. M. In Overviews of Recent Research in Energetic Materials; Thompson, D. L., Brill, T. B., Shaw, R. W., Eds.; World Scientific of Singapore: London, Hong Kong, Hackensack, NJ, 2003.
2. Byrd, E. F. C.; Rice, B. M. J. Phys. Chem. A 2006, 110, 1005.
3. Atkins, P.W. Physical Chemistry; Oxford University Press: Oxford, 1982.
4. See, for example: Singh, R. P.; Verma, R. D.; Meshri, D. T.; Shreeve, J. M. Angew. Chem., Int. Ed. 2006, 45, 3584, and references therein.
5. See, for example: Singh, R. P.; Gao, H.; Meshri, D. T.; Shreeve, J. M. In Structure and Bonding, High Energy Density Materials; Klapötke, T. M., Ed.; Springer Verlag: Berlin, Germany, 2007; p 35.
6. See, for example: Klapötke, T. M. In Structure and Bonding, High Energy Density Materials; Klapötke, T. M., Ed.; Springer Verlag: Berlin, Germany, 2007; p 85.
7. Betsy, B. M.; Byrd, E. F. C.; Mattson, W. In Structure and Bonding, High Energy Density Materials; Klapötke, T. M., Ed.; Springer Verlag: Berlin, Germany, 2007; p 153.
8. Gao, H.; Ye, C.; Piekarski, C. M.; Shreeve, J. M. J. Phys. Chem. C 2007, 111, 10718.
9. Gutowski, K. E.; Rogers, R. D.; Dixon, D. A. J. Phys. Chem. B 2007, 111, 4788.
10. Jenkins, H. D. B.; Roobottom, H. K.; Passmore, J.; Glasser, L. Inorg. Chem. 1999, 38, 3609.
11. Jenkins, H. D. B.; Tudela, D.; Glasser, L. Inorg. Chem. 2000, 41, 2364
12. Jenkins, H. D. B.; Glasser, L. Inorg. Chem. 2006, 45, 1754.
13. Hehre, W. J.; Ditchfield, R.; Radom, L.; Pople, J. A. J. Am. Chem. Soc. 1970, 92, 4796.
14. Beaucamp, S.; Bemand-Mantel, A.; Mathieu, D.; Agafonov, V. Mol. Phys. 2004, 102, 253.
15. Beaucamp, S.; Mathieu, D.; Agafonov, V. J. Phys. Chem. B 2005, 109, 16469.
16. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K., J. Chem. Phys. 2007, 126, 084108, and references therein.
17. Raghavachari, K.; Stefanov, B. B.; Curtiss, L. A. J. Chem. Phys. 1979, 106, 6764.
18. Curtiss, L. A.; Raghavachari, K. Theor. Chem. Acc. 2000, 108, 61.
19. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
20. Jenkins, H. D. B. J. Chem. Educ. 2005, 82, 950.
21. Rice, B. M.; Sorescu, D. C. J. Phys. Chem. B 2004, 108, 17730.
22. Politzer, P.; Murray, J. S. J. Phys. Chem. A 1998, 102, 1018.
23. Jenkins, H. D. B. In Handbook of Chemistry and Physics, 79th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, 1998; p 1222.
24. Elstner, M.; Prozag, D.; Jungnickel, G.; Haugk, M.; Frauenheim, Th.; Suhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260.
25. Gálvez-Ruiz, J. C.; Holl, G.; Karaghiosoff, K.; Klapötke, T. M.; Löhnwitz, K.; Mayer, P.; Nöth, H.; Polborn, K.; Rohbogner, C. J.; Suter, M.: Weigand, J. J. Inorg. Chem. 2005, 44, 4237.
26. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
27. Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269.
28. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
29. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1997, 101, 798.
30. Rice, B. M.; Hare, J. J.; Byrd, E. F. C. J. Phys. Chem. A 2007, 111, 10874.
31. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
32. Smith, W.; Forester, T. R.; Todorov, I. T. The DL-POLY-2.0 User Manual; Daresbury Laboratory: United Kingdom.