Ab initio quantum chemical predictions of enthalpies of formation, heat capacities, and entropies of gas-phase energetic compounds

Combustion and Flame

Volumn 151, Issue 1-2, 2007, Pages 262-273

  Osmont, Antoine ^a,b   Catoire, Laurent ^a,b   Gökalp, Iskender ^a,b   Yang, Vigor ^c  

^a CNRS   (France)

^b UNIVERSITÉ D'ORLÉANS   (France)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Explosives; HEDM; Propellants; Thermochemistry

Indexed keywords

DENSITY FUNCTIONAL THEORY; ENTHALPY; ENTROPY; EXPLOSIVES; PROPELLANTS; SPECIFIC HEAT; THERMAL EFFECTS; THERMOCHEMISTRY;

COMBUSTION WAVE STRUCTURES; ENERGETIC COMPOUNDS;

QUANTUM CHEMISTRY;

EXPLOSIVE; PROPELLANT;

DENSITY FUNCTIONAL THEORY; ENTHALPY; ENTROPY; EXPLOSIVES; PROPELLANTS; QUANTUM CHEMISTRY; SPECIFIC HEAT; THERMAL EFFECTS; THERMOCHEMISTRY;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; ENTHALPY; ENTROPY; GAS; PRIORITY JOURNAL; QUANTUM CHEMISTRY; THERMAL CONDUCTIVITY;

EID: 34548532998     PISSN: 00102180     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.combustflame.2007.05.001     Document Type: Article

References (35)

1. Liau Y.-C., and Yang V. J. Propul. Power 11 4 (1995) 729-739
2. Yetter R.A., Dryer F.L., Allen M.T., and Gatto J.L. J. Propul. Power 11 4 (1995) 683-703
3. Cor J.J., and Branch M.C. J. Propul. Power 11 4 (1995) 704-716
4. Brill T.B. J. Propul. Power 11 4 (1995) 740-751
5. Burcat A. J. Propul. Power 16 1 (2000) 105-118
6. C.F. Melius, 25th JANNAF Combustion Meeting, CPIA Publ. 498, vol. II, 1988, pp. 155-162
7. Manaa M.R., Fried L.E., Melius C.F., Elstner M., and Frauenheim T. J. Phys. Chem. A 106 (2002) 9024-9029
8. Östmark H., Bergman H., Ekvall K., and Langlet A. Thermochim. Acta 260 (1995) 201-216
9. Yu C.-L., Zhang Y.-X., and Bauer S.H. J. Mol. Struct. (THEOCHEM) 432 (1998) 63-68
10. Curtiss L.A., Redfern P.C., and Frurip D.J. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry vol. 15 (2000), Wiley-VCH, New York 147-211 chap. 3
11. Raghavachari K., Stefanov B.B., and Curtiss L.A. Mol. Phys. 91 3 (1997) 555-559
12. Rice B.M., Pai S.V., and Hare J. Combust. Flame 118 (1999) 445-458
13. Wilcox C.F., and Russo S.O. Int. J. Chem. Kinet. 33 (2001) 770-774
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.6, Gaussian, Inc., Pittsburgh PA, 1998
15. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision D.01, Gaussian, Inc., Wallingford CT, 2004
16. Byrd E.F.C., and Rice B.M. J. Phys. Chem. A 110 (2006) 1005-1013
17. Stewart J.J.P. J. Phys. Chem. Ref. Data 33 (2004) 713-724
18. Common Military List of the European Union, Official Journal of the European Union, C 314/7-C 314/9, 23.12.2003
19. Catoire L., Swihart M.T., Gail S., and Dagaut P. Int. J. Chem. Kinet. 35 (2003) 453-463
20. Lyman J.L., Liau Y.-C., and Brand H.V. Combust. Flame 130 (2002) 185-203
21. Politzer P., Concha M.C., Grice M.E., Murray J.S., Lane P., and Habibollazadeh D. J. Mol. Struct. (Theochem) 452 (1998) 75-83
22. Türker L., and Atalar T. J. Hazard. Mater. A 137 (2006) 47-56
23. Cobos C.J. J. Mol. Struct. (Theochem) 714 (2005) 147-152
24. Dorofeeva O.V., and Tolmach P.I. Thermochim. Acta 240 (1994) 47-66
25. Domalski E.S., and Hearing E.D. J. Phys. Chem. Ref. Data 22 (1993) 805-1173
26. Ornellas D.L. Combust. Flame 23 (1974) 37-46
27. Rosen J.M., and Dickinson C. J. Chem. Eng. Data 14 1 (1969) 120
28. C. Yin, L. Ziru, W. Ganghe, W. Chengyun, et al., Proc. 17th Int. Pyrotech. Semin., vol. 1, 1991, pp. 515-521
29. Türker L. J. Mol. Struct. (THEOCHEM) 681 (2004) 177-181
30. Wilcox C.F., Zhang Y.-X., and Bauer S.H. J. Mol. Struct. (THEOCHEM) 538 (2001) 67-72
31. Politzer P., Lane P., Grice M.E., Concha M.C., and Redfern P.C. J. Mol. Struct. (THEOCHEM) 338 (1995) 249-256
32. Liu M.-H., Chen C., and Hong Y.-S. J. Mol. Struct. (THEOCHEM) 710 (2004) 207-214
33. L. Türker, T. Atalar, J. Hazard. Mater. (2006), in press
34. Wang G., Xiao H., Ju X., and Gong X. Propellants, Explosives, Pyrotechnics 31 (2006) 361-368
35. Zhang C., Shu Y., Zhao X., Dong H., and Wang X. J. Mol. Struct. (THEOCHEM) 728 (2005) 129-134