The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods

Chinese Physics

Volumn 15, Issue 2, 2006, Pages 329-333

  Shao, Ju Xiang ^a,b   Cheng, Xin Lu ^a   Yang, Xiang Dong ^a   He, Bi ^c  

^a SICHUAN UNIVERSITY   (China)

^b YIBIN UNIVERSITY   (China)

^c RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

B3LYP; Bond dissociation energy; CBS models; Nitro compound

Indexed keywords

NITROGEN COMPOUNDS; PROBABILITY DENSITY FUNCTION; RELIABILITY;

B3LYP; BOND DISSOCIATION ENERGY; CBS MODELS; NITRO COMPOUND;

DISSOCIATION;

EID: 31044440380     PISSN: 10091963     EISSN: 17414199     Source Type: Journal    
DOI: 10.1088/1009-1963/15/2/017     Document Type: Article

References (35)

1. Sharma J, Garrett W L, Owens F J and Vogel V L 1982 J. Phys. Chem. 86 1657
2. Owens F J 1985 J. Mol. Struct. (Theochem) 121 213
3. Murray J S, Lane P, Politzer P and Bolduc P R 1990 Chem. Phys. Lett. 168 135
4. Politzer P, Murray J S, Lane P, Sjoberg P and Adolph H G 1991 Chem. Phys. Lett. 181 78
5. Politzer P and Murray J S 1996 J. Mol. Struct. 376 419
6. Melius C F in Bulusu S N (Ed.) 1990 Chemistry and Physics of Energetic Materials (Kluwer: Dordrecht) p21
7. Marynick D S, Ray A K, Fry J L and Kleier D A 1984 J Mol. Struct. (Theochem.) 108 45
8. Kleier D A and Lipton M A 1984 J. Mol. Struct. (Theochem) 109 39
9. Marynick D S, Ray A K and Fry J L 1985 Chem. Phys. Lett. 116 429
10. Mckee M L 1986 J. Am. Chem. Soc. 108 5784
11. Mckee M L 1989 J. Chem. Phys. 93 7365
12. Urbanski T 1984 Chemistry and Technology of Explosives (Pergamon: New York) p45
13. Kohler J and Meyer R 1993 Explosives (VCH: New York) p30
14. Frisch M J, Trucks G W, Schlegel H B et al 1998 Gaussian 98, Inc. Pittsburgh PA
15. Becke A D 1993 J. Chem. Phys. 98 5648
16. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
17. Mielich B, Savin A, Stoll H and Preuss H 1989 Chem. Phys. Lett. 157 200
18. Slater J C 1974 The self-consistent field for molecular solids in: Quantum Theory of Molecular Solids Vol.4, (MCGraw-Hill: New York) p12
19. Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
20. Nyden M R and Petersson G A 1981 J. Chem. Phys. 75 1843
21. Petersson G A and Al-Laham M A 1991 J. Chem. Phys. 94 6081
22. Petersson G A, Tensfeldt T and Montgomery J A 1991 J. Chem. Phys 94 6091
23. Montgomery J A, Ochterski J W and Petersson G A 1994 J. Chem. Phys. 101 5900
24. Ochterski J W, Petersson G A and Montgomery Jr J A 1996 J. Chem. Phys. 104 2598
25. Montgomery Jr J A, Frisch M J, Ochterski J W and Petersson G A 1999 J. Chem. Phys. 110 2822
26. Montgomery Jr J A, Frisch M J, Ochterski J W and Petersson G A 2000 J. Chem. Phys. 112 6532
27. Luo Y R 2003 Handbook of Bond Dissociation Energies in Organic Compounds (CRC Press: New York) p226, 227, 255, 260
28. Jursic B S 1998 J. Mol. Struct. (Theochem) 422 253
29. Wang H Y, Li CH Y, Tang Y J and Zhu ZH H 2004 Chin. Phys. 13 677
30. Sun Y H, Zhao K, Wang Ch K et al 2005 Chin. Phys. 14 115
31. Trevino S E, Prince E and Hubbard C R 1980 J. Chem. Phys. 73 2996
32. Cox A P and Waring S 1971 Trans Faraday Soc. 67 3441
33. Scroggin D G, Riveros J M and Wilson E B 1974 J. Chem. Phys. 60 1376
34. Tyler J K 1963 J. Mol. Spectroscop 11 39
35. Stolevik R and Rademacher P 1969 Acta Chem. Scand. 23 672