Density functional theory calculations for mercury fulminate

Journal of Molecular Structure: THEOCHEM

Volumn 712, Issue 1-3, 2004, Pages 139-142

  Türker, Lemi ^a   Erkoç, Şakir ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

B3LYP functional; Density functional theory; Detonators; Explosives; Mercury fulminate

Indexed keywords

CARBON; MERCURY; NITROGEN; OXYGEN;

ARTICLE; DENSITY FUNCTIONAL THEORY; GEOMETRY; MOLECULE; STRUCTURE ANALYSIS; THERMODYNAMICS; VIBRATION;

EID: 11144252618     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.08.048     Document Type: Article

References (23)

1. S. Akhavan The Chemistry of Explosives 1998 The Royal Society of Chemistry Cambridge
2. J. Taylor Solid Propellant and Exothermic Compositions 1959 George Newnes London
3. M. Jauhari, T. Singh, and S.M. Chatterji Forensic Sci. Int. 19 1982 253
4. M.E. Brown, and G.M. Swallowe Thermochem. Acta 49 1981 333
5. R.J. Graybush, F.G. May, and A.C. Forsyth Thermochem. Acta 2 1971 153
6. B. Klatt, and K. Schwabe J. Electroanal. Chem. 24 1970 61
7. W. Beck, and E. Schuierer J. Organometall. Chem. 3 1965 55
8. GAUSSIAN-98 Rev. A.7 package. Gaussian Corporation.
9. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 1133
10. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press London
11. W.J. Stevens, H. Basch, and M. Krauss J. Chem. Phys. 81 1984 6026
12. T.J. Cundari, and W.J. Stevens J. Chem. Phys. 98 1993 5555
13. A.D. Becke Phys. Rev. A 38 1988 3098
14. S.H. Vosko, L. Vilk, and M. Nusair Can. J. Phys. 58 1980 1200
15. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
16. S. Katircioglu, and Ş. Erkoç J. Mol. Struct. (Theochem) 546 2001 99
17. Ş. Erkoç Chem. Phys. Lett. 369 2003 605
18. Ş. Erkoç J. Mol. Struct. (Theochem) 574 2001 127
19. H. Oymak, and Ş. Erkoç Phys. Rev. A 66 2002 (article no: 033202)
20. Ş. Erkoç, and H. Oymak J. Phys. Chem. B 107 2003 12118
21. P.J. Durrant, and B. Durrant Introduction to Advanced Inorganic Chemistry 1970 Longman London
22. R.Q. Brewster, and W.E. McEwen Organic Chemistry 1969 Prentice-Hall of India New Delhi
23. L.V. Vilkov, V.S. Masturyukov, and N.I. Sadova Determination of the Geometrical Structure of Free Molecules 1983 Mir Moscow