Nuclear fukui functions and the deformed atoms in molecules representation of the electron density: Application to gas-Phase RDX (hexahydro-1,3,5-trinitro- 1,3,5- triazine) electronic structure and decomposition

International Journal of Quantum Chemistry

Volumn 111, Issue 7-8, 2011, Pages 1444-1452

  Moraes, Tatiana F ^a   Borges Jr , Itamar ^a  

^a MILITARY INSTITUTE OF ENGINEERING   (Brazil)

Author keywords

deformed atoms in molecules (DAMs) method; electron density decomposition; energetic materials; gas phase decomposition; nuclear Fukui functions

Indexed keywords

DEFORMED ATOMS IN MOLECULES (DAMS) METHOD; ELECTRON DENSITIES; ENERGETIC MATERIALS; GAS-PHASE DECOMPOSITION; NUCLEAR FUKUI FUNCTION;

ATOMS; CARRIER CONCENTRATION; CHEMICAL BONDS; DAMS; DENSITY OF GASES; ELECTRON DENSITY MEASUREMENT; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; MOLECULES; REACTIVITY (NUCLEAR);

DENSITY FUNCTIONAL THEORY;

EID: 79953236807     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22708     Document Type: Article

References (25)

1. Bernstein, E. R., In Overviews of Recent Research on Energetic Materials;, Shaw, R. W.,;, Brill, T. B.,;, Thompson, D. L., Eds.; Role of Excited Electronic States in the Decomposition of Energetic Materials; World Scientific: Singapore, 2005; p 161.
2. Akhavan, I., The Chemistry of Explosives; The Royal Society of Chemistry: Cambridge, 2004.
3. Ali, A. N.,;, Son, S. F.,;, Asay, B. W.,;, Sander, R. K., J Appl Phys 2005, 97, 7.
4. Borges, I.,;, Aquino, A. J.,;, Barbatti, M.,;, Lischka, H., Int J Quantum Chem 2009, 109, 2348.
5. Wu, C. J.,;, Fried, L. E., J Phys Chem A 1997, 101, 8675.
6. Chakraborty, D.,;, Muller, R. P.,;, Dasgupta, S.,;, Goddard, W. A., J Phys Chem A 2000, 104, 2261.
7. Geerlings, P.,;, De Proft, F., Phys Chem Chem Phys 2008, 10, 3028.
8. Cohen, M. H.,;, Gandugliapirovano, M. V.,;, Kudrnovsky, J., J Chem Phys 1994, 101, 8988.
9. Cohen, M. H.,;, Gandugliapirovano, M. V.,;, Kudrnovsky, J., J Chem Phys 1995, 103, 3543.
10. Ordon, P.,;, Komorowski, L., Chem Phys Lett 1998, 292, 22.
11. Komorowski, L.,;, Ordon, P., Journal of Molecular Structure-Theochem 2003, 630, 25.
12. Luty, T.,;, Ordon, P.,;, Eckhardt, C. J., J Chem Phys 2002, 117, 1775.
13. Swadley, M. J.,;, Li, T. L., J Chem Theor Comput 2007, 3, 505.
14. Borges, I.,;, Lima, K. S. C.,;, Lima, A. L S.,;, Pinto, A. C., 2010 (submitted).
15. Lopez, R.,;, Rico, J. F.,;, Ramirez, G.,;, Ema, I.,;, Zorrilla, D., Comput Phys Commun 2009, 180, 1654.
16. Bader, R. F. W., Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, 1994.
17. Stone, A. J., The Theory of Intermolecular Forces; Clarendon Press: Oxford, 1997.
18. Rico, J. F.,;, Lopez, R.,;, Ema, I.,;, Ramirez, G., J Mol Struct 2005, 727, 115.
19. Borges, I.,;, Silva, A. M.,;, Aguiar, A. P.,;, Borges, L. E. P.,;, Santos, J. C. A.,;, Dias, M. H. C., J Mol Struct 2007, 822, 80.
20. Borges, I., Int J Quantum Chem 2008, 108, 2615.
21. Rico, J. F.,;, Lopez, R.,;, Ramirez, G., J Chem Phys 1999, 110, 4213.
22. Rico, J. F.,;, Lopez, R.,;, Ema, I.,;, Ramirez, G., J Chem Phys 2002, 117, 533.
23. Levine, I. N., Quantum Chemistry; Prentice Hall: Englewood Cliffs, NJ, 1991.
24. Koch, W.,;, Holthausen, M. C., A Chemist's Guide to Density Functional Theory; Wiley-VCH Verlag GmbH: Weinheim, 2001.
25. Vladimiroff, T.,;, Rice, B. M., J Phys Chem A 2002, 106, 10437.