Density functional investigations of the properties and thermochemistry of UF 6 and UF 5 using valence-electron and all-electron approaches

Journal of Chemical Physics

Volumn 121, Issue 5, 2004, Pages 2144-2150

  Batista, Enrique R ^a   Martin, Richard L ^a   Hay, P Jeffrey ^a   Peralta, Juan E ^b   Scuseria, Gustavo E ^b  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISTANCE; HARTREE-FROCK APPROXIMATION; LOCAL SPIN-DENSITY APPROXIMATION (LSDA); VIBRATIONAL FREQUENCIES;

CHEMICAL BONDS; DISSOCIATION; ELECTRON DIFFRACTION; HAMILTONIANS; KINETIC ENERGY; MATHEMATICAL MODELS; MATHEMATICAL OPERATORS; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION;

URANIUM COMPOUNDS;

EID: 4043181821     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1768518     Document Type: Article

References (45)

1. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
2. J. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrig (Akademie, Berlin, 1991), p. 11.
3. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
4. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
5. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
6. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
7. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1997).
8. T. V. Russo, R. L. Martin, and P. J. Hay, J. Phys. Chem. 99, 17085 (1995).
9. W. C. Ermler and R. B. Ross, Int. J. Quantum Chem. 40, 829 (1991).
10. P. J. Hay and R. L. Martin, J. Chem. Phys. 109, 3875 (1998).
11. W. Küchle, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 100, 7535 (1994).
12. X. Cao, M. Dolg, and H. Stoll, J. Chem. Phys. 118, 487 (2003).
13. W. A. de Jong, R. J. Harrison, J. A. Nichols, and D. A. Dixon, Theor. Chem. Acc, 107, 22 (2001).
14. M. García-Hernandez, C. Lauterbach, S. Kruger, A. Matveev, and N. Rosch, J. Comput. Chem. 23, 834 (2002).
15. Y.-K. Han, J. Comput. Chem. 22, 2010 (2001).
16. D. L. Hildenbrand and K. H. Lau, J. Chem. Phys. 94, 1420 (1991).
17. T. Privalov, B. Schimmelpfennig, U. Wahlgren, and I. Grenthe, J. Phys. Chem. A 106, 11277 (2002), and references therein.
18. S. H. Vosko, L. Wilk, and M. Nusair, Can, J. Phys. 58, 1200 (1980).
19. A. Wolf, M. Reiher, and B. E. Hess, J. Chem. Phys. 117, 9215 (2002).
20. M. Mayer, S. Krüger, and N. Rösch, J. Chem. Phys. 115, 4411 (2001).
21. T. Nakajima and K. Hirao, J. Chem. Phys. 113, 7786 (2000).
22. J. E. Peralta and G. E. Scuseria, J. Chem. Phys. 120, 5875 (2004).
23. L. L. Foldy and S. A. Wouthuysen, Phys. Rev. 78, 29 (1950).
24. H. M. Quiney, J. K. Laerdahl, Jr., K. Fæsgri, and T. Saue, Phys. Rev. A 57, 920 (1998).
25. L. Visscher and K. G. Dyall, At. Data Nucl. Data Tables 67, 207 (1997).
26. G. L. Malli, A. B. F. Da Silva, and Y. Ishikawa, Phys. Rev. A 47, 143 (1993).
27. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 03, Revision B.04 (Gaussian, Inc., Pittsburgh, PA, 2003).
28. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian Development Version, Revision B.07, Gaussian, Inc., Pittsburgh, PA, 2003.
29. L. Gagliardi, A. Willetts, C-K. Skylaris, N. C. Handy, S. Spencer, A. G. Ioannou, and A. M. Simper, J. Am. Chem. Soc. 120, 11727 (1998).
30. H. M. Seip, Acta Chem. Scand. 19, 1955 (1965).
31. M. Kimura, V. Schomaker, D. W. Smith, and B. Weinstock, J. Chem. Phys. 48, 4001 (1967).
32. B. Weinstock and G. L. Goodman, Adv. Chem. Phys. 9, 169 (1965).
33. B. Frlec and H. H. Claassen, J. Chem. Phys. 46, 4603 (1967).
34. G. W. Chantry, H. A. Gebbie, A. G. Hamlin, and B. Lomas, Infrared Phys. 10, 95 (1970).
35. R. S. McDowell, L. B. Asprey, and R. T. Paine, J. Chem. Phys. 61, 3571 (1974).
36. J. P. Aldridge, E. G. Brock, H. Filip et al., J. Chem. Phys. 83, 34 (1985).
37. Y.-K. Han and K. Hirao, J. Chem. Phys. 113, 7345 (2000).
38. R. T. Paine, R. S. McSowell, L. B. Asprey, and L. H. Jones, J. Chem. Phys. 64, 3081 (1976).
39. L. H. Jones and S. A. Ekberg, J. Chem. Phys. 67, 2591 (1977).
40. W. R. Wadt and P. J. Hay, J. Am. Chem. Soc. 101, 5198 (1979).
41. J. Onoe, H. Nakamatsu, T. Mukoyama, R. Sekine, H. Adachi, and K. Takeuchi, Inorg. Chem. 36, 1934 (1997).
42. B. J. Krohn, W. B. Person, and J. Overend, J. Chem. Phys. 65, 969 (1976).
43. R. N. Compton, J. Chem. Phys. 66, 4478 (1977).
44. M. I. Nikitin and V. I. Tsirel'nikov, High Temp. 30, 730 (1992).
45. W. A. DeJong and W. C. Nieuwpoort, Int. J. Quantum Chem. 58, 203 (1996).