A screened hybrid density functional study on energetic complexes: Alkaline-earth metal carbohydrazide perchlorates

Journal of Molecular Structure: THEOCHEM

Volumn 915, Issue 1-3, 2009, Pages 43-46

  Huang, Huisheng ^a   Zhang, Tonglai ^a   Zhang, Jianguo ^a   Wang, Liqiong ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Carbohydrazide; Density functional theory; Electronic structure; Energetic complex; Stability

Indexed keywords

EID: 70350125895     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.08.017     Document Type: Article

References (35)

1. Sinditskii V.P., and Serushkin V.V. Def. Sci. J. 46 (1996) 371
2. Dutta R.L., and Sarkar A.K. J. Inorg. Nucl. Chem. 43 (1981) 2557
3. Sinditskii V.P., Fogelzang A.E., Dutov M.D., Serushkin V.V., Yarkov S.P., and Svetlov B.S. Zh. Neorg. Khim. 31 (1986) 1759
4. Sinditskii V.P., Fogelzang A.E., Dutov M.D., Sokol V.I., Serushkin V.V., Svetlov B.S., and Poraikoshits M.A. Zh. Neorg. Khim. 32 (1987) 1944
5. Konkov T.S., Matyushin T.S., Yu N., Sinditskii V.P., and Fogelzang A.E. Khim. Fiz. 14 (1995) 109
6. Zhang J.-G., Zhang T.-L., Wei Z.-R., and Yu K.-B. Chem. J. Chin. Univ. 22 (2001) 895
7. Sun Y.-H., Zhang T.-L., Zhang J.-G., Yang L., and Qiao X.-J. Int. J. Therm. Sci. 45 (2006) 814
8. Sun Y.-H., Zhang T.-L., Zhang J.-G., Yang L., and Qiao X.-J. Acta Phys. Chem. Sin. 22 (2006) 649
9. Sun Y.H., Zhang T.L., Zhang J.G., Qiao X.J., and Yang L. Combust. Flame 145 (2006) 643
10. Wei Z.-R., Zhang T.-L., Lu C.-H., and Yu K.-B. Chin. J. Inorg. Chem. 15 (1999) 482
11. Talawar M.B., Agrawal A.P., Chhabra J.S., and Asthaha S.N. J. Hazard. Mater. A 113 (2004) 57
12. Akiyoshi M., Nakamura H., and Hara Y. Propellants, Explos., Pyrotech. 25 (2000) 41
13. Zhang J., Zhang T., Zhang J., Yang L., Cui Y., Hu X., and Liu Z. Struct. Chem. 19 (2008) 321
14. Zhang J., Zhang T., Yang L., Zhang J., Cui Y., Hu X., and Liu Z. Propellants, Explos., Pyrotech. 34 (2009) 24
15. Akiyoshi M., Nakamura H., and Hara Y. Propellants, Explos., Pyrotech. 25 (2000) 224
16. Zheng H., Zhang T.-L., Zhang J.-G., Qiao X.-J., Yang L., and Sun Y.-H. Chin. J. Inorg. Chem. 22 (2006) 346
17. Yang Y.-M., Zhang T.-L., Zhang J.-G., Shao B., and Yu K.-B. Chin. J. Struct. Chem. 21 (2002) 321
18. Zhang T., Lu C., Zhang J., and Yu K. Propellants, Explos., Pyrotech. 28 (2003) 271
19. Heyd J., Scuseria G.E., and Ernzerhof M. J. Chem. Phys. 118 (2003) 8207
20. Heyd J., Scuseria G.E., and Ernzerhof M. J. Chem. Phys. 124 (2006) 219906
21. Heyd J., and Scuseria G.E. J. Chem. Phys. 120 (2004) 7274
22. Heyd J., and Scuseria G.E. J. Chem. Phys. 121 (2004) 1187
23. Krukau A.V., Vydrov O.A., Izmaylov A.F., and Scuseria G.E. J. Chem. Phys. 125 (2006) 224106
24. Paier J., Marsman M., Hummer K., Kresse G., Gerber I.C., and Angyan J.G. J. Chem. Phys. 124 (2006) 154709
25. Paier J., Marsman M., and Kresse G. J. Chem. Phys. 127 (2007) 024103
26. Franchini C., Podloucky R., Paier J., Marsman M., and Kresse G. Phys. Rev. B 75 (2007) 195128
27. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
28. Hehre W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
29. Hariharan P.C., and Pople J.A. Theor. Chim. Acta 28 (1973) 213
30. Dolg M., Wedig U., Stoll H., and Preuss H. J. Chem. Phys. 86 (1987) 866
31. J.W. Ochterski, Thermochemistry in Gaussian, 2000.
32. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A., 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., 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 development version, Revision F.02 ed (2006), Gaussian, Inc., Wallingford, CT
33. Available from: .
34. Ebrahimi A., Deyhimi F., and Roohi H. J. Mol. Struct. (THEOCHEM) 626 (2003) 223
35. Sadjadi M.S., Sadeghi B., and Zare K. J. Mol. Struct. (THEOCHEM) 817 (2007) 27