Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential

Russian Journal of General Chemistry

Volumn 78, Issue 10, 2008, Pages 1823-1835

  Evarestov, R A ^a   Panin, A I ^a   Bandura, A V ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 57349191128     PISSN: 10703632     EISSN: None     Source Type: Journal    
DOI: 10.1134/S1070363208100010     Document Type: Article

References (38)

1. Y.K. Han 2001 J. Comput. Chem. 22 2010
2. I.D. Prodan G.E. Scuseria R.L. Martin 2007 Phys. Rev. (B) 76 033101
3. I.D. Prodan G.E. Scuseria 2006 Phys. Rev. (B) 73 045104
4. D.A. Case C.Y. Yang 1980 J. Chem. Phys. 72 3443
5. I.A. Parsons S.J. Till 1993 J. Chem. Soc., Faraday Trans. 89 25
6. A. Rosen 1978 Chem. Phys. Lett. 55 311
7. J. Onue K. Takeuchi H. Nakamatsu T. Mikoyama R. Sekine B. Kim H. Adachi 1993 J. Chem. Phys. 99 6810
8. M. Pepper B.E. Bursten 1991 Chem. Rev. 91 719
9. L. Visscher O. Visser P.J.C. Aerts H. Merenga W.C. Nieuwpoort 1994 Comput. Phys. Commun. 81 120
10. G.L. Malli J. Styszynski 1996 J. Chem. Phys. 104 1012
11. W.A. De Jong W.C. Nieuwpoort 1996 Intern. J. Quant. Chem. 58 203
12. Evarestov, R.A. and Smirnov, V.P., Site Symmetry in Crystals: Theory and Applications, Spinger Series in Solid State Sciences, vol. 108, 2th ed., Springer, Berlin, Heidelberg, 1997.
13. J.E. Peralta E.R. Batista G.E. Scuseria R.L. Martin 2005 J. Chem. Theory Comput. 1 612
14. T. Yanai R.J. Harrison T. Nakajima Y. Ishikawa K. Hirao 2007 Intern. J. Quant. Chem. 107 1382
15. A.P. Becke 1993 J. Chem. Phys. 98 5648
16. J.P. Perdew K. Burke M. Ernzerhof 1997 Phys. Rev. Lett. 78 1396
17. P.J. Hay R.L. Martin 1998 J. Chem. Phys. 109 3875
18. W.A. De Jong R.J. Harrison J.A. Nichols D.A. Dixon 2001 Teor. Chem. Acc. 107 22
19. L.R. Kahn P.J. Hay R.D. Cowan 1978 J. Chem. Phys. 68 2386
20. W. Kuechle M. Dolg H. Stoll H. Preuss 1994 J. Chem. Phys. 100 7535
21. Gaussian Basis Set Order Form, 2008. URL: http:www.emsl.pnl.gov/forms/ basisform.html.
22. P.J. Hay 1983 J. Chem. Phys. 79 5469
23. M.J. Frisch 2004 Gaussian 03, Revision C.02 Gaussian, Inc. Wallingford CT.
24. Frisch, M.J., et al., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004. URL: http:www.gaussian.com/citation.html.
25. M.J.D. Powell 1964 Comput. J. 7 155
26. Press, W.H., Teukolsky, S.A., Vetterling, W.T., and Flannery, B.P., Numerical Recipes in Fortran 77, 2th ed., Cambridge University Press, Cambridge MA, 1997.
27. H.M. Seip 1965 Acta. Chem. Scand. 19 1955
28. N. Martensson P.-A. Malmquist S. Swensson B. Johansson 1984 J. Chem. Phys. 80 5458
29. R.N. Compton 1977 J. Chem. Phys. 66 4478
30. J.L. Beauchamp 1976 J. Chem. Phys. 64 928
31. N.P. Galkin Y.N. Toumanov 1971 Russ. Chem. Rev. 40 154
32. R.S. McPowell L.B. Asprey R.T. Paine 1974 J. Chem. Phys. 61 3571
33. M. Ernzerhof G.E. Scuseria 1999 J. Chem. Phys. 110 5029
34. T. Bredow K. Jug R.A. Evarestov 2006 Phys. Stat. Sol. (B) 243 R7
35. ECP Pseudopotentials. Institute for Theoretical Chemistry, University of Stuttgart, 2008. URL: http:www.theochem.uni-stuttgart.de.
36. Y. Yun H. Kim K. Park 2005 Nucl. Eng. Technol. 37 293
37. T. Maehira T. Hotta 2007 J. Magn. Magn. Mater. 310 754
38. J.C. Boettger A.K. Ray 2000 Int. J. Quant. Chem. 80 824