Mercury fulminate: ONC-Hg-CNO or CNO-Hg-ONC - a DFT study

Journal of Molecular Structure: THEOCHEM

Volumn 848, Issue 1-3, 2008, Pages 94-97

  Beck, Wolfgang ^a   Klapötke, Thomas M ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

DFT; Fulminates; Increased valence bond; Mercury fulminate; Pseudopotential

Indexed keywords

EID: 37349067196     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.09.013     Document Type: Article

References (33)

1. Meyer R., Köhler J., and Homburg A. Explosives. sixth ed. (2007), Wiley-VCH, Weinheim
2. Kurzer F. J. Chem. Educ. 77 (2000) 851
3. Beck W., Evers J., Göbel M., Oehlinger G., and Klapötke T.M. Z. Anorg. Allg. Chem. 633 (2007) 1417
4. Türker L., and Erkoç S. J. Mol. Struct. (Theochem) 712 (2004) 139
5. M.J. Frisch et al., Gaussian 03, Revision B04, Gaussian Inc., Wallingford, CT, 2004.
6. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
7. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
8. Becke A.D. J. Chem. Phys. 98 (1993) 5648
9. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 98 (1993) 1358
10. Kendall R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796
11. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
12. Peterson K.A., Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 7410
13. Kuechle W., Dolg M., Stoll H., and Preuss H. Mol. Phys. 74 (1991) 1245
14. Available at: http://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.html.
15. Andrae D., Haeussermann U., Dolg M., Stoll H., and Preuss H. Theor. Chim. Acta 77 (1990) 123
16. Martin J.M.L., and Sundermann A. J. Chem. Phys. 114 (2001) 3408
17. Beck W., and Klapötke T.M. Z. Naturforsch. 56b (2001) 1376
18. Liu X., Müller P., Kroll P., and Dronskowski R. Inorg. Chem. 41 (2002) 4259
19. Liu X., Müller P., Kroll P., Dronskowski R., Wilsmann W., and Conradt R. Chem. Phys. Chem. 4 (2003) 725
20. Gnguli P.S., and McGee Jr. H.A. Inorg. Chem. 11 (1972) 3071
21. A.F. Holleman, E. Wiberg, N. Wiberg, Lehrbuch der Anorganischen Chemie, 102nd ed., Walter de Gruyter, Berlin, New York, 2007, p. 2006.
22. Harcourt R.D. Qualitative valence-bond descriptions of electron-rich molecules. Lecture Notes in Chemistry vol. 30 (1982), Springer, Berlin
23. Harcourt R.D. In: Klein D.J., and Trinajstić N. (Eds). Valence Bond Theory and Chemical Structure (1990), Elsevier, Oxford
24. Harcourt R.D. In: Cooper D.L. (Ed). Valence Bond Theory and Chemical Structure (2002), Elsevier, Oxford
25. Harcourt R.D. In: Klapötke T.M., and Schulz A. (Eds). Quantum Chemical Methods in Main-Group Chemistry (1998), Wiley, Chichester
26. McWeeny R. Int. J. Quant. Chem. S24 (1990) 733
27. Coulson C.A. Rev. Mod. Phys. 32 (1960) 170
28. Harcourt R.D. J. Mol. Struct. (Theochem) 398-399 (1997) 93
29. Harcourt R.D. Eur. J. Inorg. Chem. (2000) 1901
30. Harcourt R.D. J. Phys. Chem. A 103 (1999) 4293
31. Harcourt R.D. Addition and Correction in: J. Phys. Chem. A 11260 (2003) 107
32. R.D. Harcourt, T.M. Klapötke, J. Fluorine Chem. 123 (2003) 5-20.
33. R.D. Harcourt, T.M. Klapötke, Trends Inorg. Chem., in press.