Density functional investigations of the properties and thermochemistry of UF n and UCI n (n=1,...,6)

Journal of Chemical Physics

Volumn 121, Issue 22, 2004, Pages 11104-11111

  Batista, Enrique R ^a   Martin, Richard L ^a   Hay, P Jeffrey ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION ENERGIES; INNER SHELLS; THERMOCHEMISTRY; VIBRATIONAL FREQUENCIES;

CHEMICAL BONDS; DISSOCIATION; ELECTRON DIFFRACTION; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS; X RAY DIFFRACTION;

URANIUM COMPOUNDS;

EID: 11144298794     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1811607     Document Type: Article

References (35)

1. G. Schreckenbach, Inorg. Chem. 39, 1265 (2000).
2. D. L. Hildenbrand, L. B. Gurvich, and V. S. Yungman, The Chemical Thermodynamics of Actinide Elements and Compounds, Part 13, The Gaseous Actiniae Ions (International Atomic Energy Agency, Vienna, 1985).
3. J. Fuger, V. B. Parker, W. N. Hubbard, and F. L. Oetting, The Chemical Thermodynamics of Actinide Elements and Compounds, Part 8, The Actinide Halides (International Atomic Energy Agency, Vienna, 1983).
4. D. L. Hildenbrand and K. H. Lau, J. Chem. Phys. 94, 1420 (1991).
5. D. L. Hildenbrand and K. H. Lau, Pure Appl. Chem. 64, 87 (1992).
6. E. H. P. Cordfunke, W. Ouweltjes, and G. Prins, J. Chem. Thermodyn. 14, 495 (1982).
7. E. H. P. Cordfunke, W. Ouweltjes, G. Prins, and P. V. Vlaanderen, J. Chem. Thermodyn. 15, 1103 (1983).
8. H. M. Seip, Acta. Chem. Scand. 19, 1955 (1965).
9. B. Weinstock and G. L. Goodman, Adv. Chem. Phys. 9, 169 (1965).
10. A. Haaland, K.-G. Martinsen, O. Swang, H. V. Volden, A. S. Booij, and R. J. M. Konings, J. Chem. Soc. Dalton Trans. 2, 185 (1995).
11. W. H. Zachariasen, Acta Crystallogr. 1, 285 (1948).
12. D. Brown, Halides of the Transition Elements (Wiley, New York, 1968).
13. P. J. Hay and R. L. Martin, J. Chem. Phys. 109, 3875 (1998).
14. L. Gagliardi, A. Willetts, C.-K. Skylaris, N. C. Handy, S. Spencer, A. G. loannou, and A. M. Simper, J. Am. Chem. Soc. 120, 11727 (1998).
15. Y.-K. Han, J. Comput. Chem. 22, 2010 (2001).
16. W. A.de Jong, R. J. Harrison, J. A. Nichols, and D. A. Dixon, Theor. Chem. Ace. 107, 22 (2001).
17. M. García-Hernández, C. Lauterback, S. Krüger., A. Matveev, and N. Rösch, J. Comput. Chem. 23, 834 (2002).
18. E. R. Batista, R. L. Martin, P. J. Hay, J. E. Peralta, and G. E. Scuseria, J. Chem. Phys. 121, 2144 (2004).
19. P. M. Boerrigter, J. G. Snijders, and J. M. Dyke, J. Electron Spectrosc. Relat. Phenom. 46, 43 (1988).
20. L. Joubert and P. Maldivi, J. Phys. Chem. A 105, 9068 (2001).
21. G. Thornton, N. Edelstein, N. Rösch, R. G. Egdel, and D. R. Woodwark, J. Chem. Phys. 70, 5218 (1979).
22. J. P. Perdew, M. Emzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1997).
23. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
24. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
25. X. Cao, M. Dolg, and H. Stoll, J. Chem. Phys. 118, 487 (2003).
26. W. Küchle, M. Dolg, H. Stoll, and H. Preuss. J. Chem. Phys. 100, 7535 (1994).
27. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN, Revision B.04, Gaussian. Inc., Pittsburgh, PA, 2003.
28. M. Kimura, V. Schomaker, D. W. Smith, and B. Weinstock, J. Chem. Phys. 48, 4001 (1967).
29. L. H. Jones and S. A. Ekberg, J. Chem. Phys. 67, 2591 (1977).
30. R. J. M. Konings, A. S. Booij, A. Kovács, B. V. Girichev, N. I. Giricheva, and O. G. Krasnova, J. Mol. Struct. 378, 121 (1996).
31. V. I. Bazhanov, Y. S. Ezhov, and S. A. Komarov, J. Struct. Chem. 31, 986 (1990).
32. R. S. McDowell, L. B. Asprey, and R. T. Paine, J. Chem. Phys. 61, 3571 (1974).
33. R. J. M. Konings and D. L. Hildenbrand, J. Alloys Compd. 271, 583 (1998).
34. M. Hargittai, Chem. Rev. (Washington, D.C.) 100, 2233 (2000).
35. W. A.deJong and W. C. Nieuwpoort, Int. J. Quantum Chem. 58, 203 (1996).