Non-collinear and collinear four-component relativistic molecular density functional calculations

Chemical Physics

Volumn 311, Issue 1-2 SPEC.ISS., 2005, Pages 97-103

  Anton, J ^a   Fricke, B ^a   Schwerdtfeger, P ^b  

^a UNIVERSITY OF KASSEL   (Germany)

^b MASSEY UNIVERSITY   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; DENSITY FUNCTIONAL THEORY; MAGNETISM; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; MOLECULAR MECHANICS; QUANTUM MECHANICS; THEORETICAL STUDY;

EID: 14544284047     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.10.012     Document Type: Article

References (47)

1. R.H. Thomas Proc. Camb. Phil. Soc. 23 1927 542
2. E. Fermi Z. Phys. 48 1928 73
3. D.A. Lieberman, D.T. Cromer, and J.T. Waber Comp. Phys. Com. 2 1970 107
4. J.P. Desclaux Comp. Phys. Commun. 9 1975 31
5. I.P. Grant, B.J. Mc Kensie, P.H. Normington, D.F. Myers, and N.C. Paper Comp. Phys. Commun. 21 1980 2007
6. K.G. Dyall, I.P. Grant, C.T. Johnson, F.A. Parpia, and E.P. Plummer Comp. Phys. Commun. 55 1989 425
7. U. Kaldor, E. Eliav, and A. Landau U. Kaldor S. Wilson Theoretical Chemistry and Physics of Heavy and Superheavy Elements 2003 Kluwer Academic Dordrecht
8. U. Kaldor, E. Eliav, and A. Landau U. Kaldor S. Wilson Theoretical Chemistry and Physics of Heavy and Superheavy Elements 2001 Wiley New York 171
9. R.L. Matcha J. Am. Chem. Soc. 95 1973 7506
10. Y.S. Lee, W.C. Ermler, and K.S. Pitzer J. Chem. Phys. 67 1977 6851
11. B.A. Hess, C.M. Marian, and S.D. Peyerimhoff D.R. Yarkony Modern Electronic Structure Theory 1995 World Scientific 152
12. P. Pyykkö Lecture Notes in Chemistry vol. 41 1986 Springer Berlin
13. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 864
14. A.K. Rajagopal, and J. Callaway Phys. Rev. B 7 1973 1912
15. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
16. J.P. Perdew Phys. Rev. B 33 1986 8822
17. A.D. Becke Phys. Rev. A 38 1988 3098
18. J.P. Perdew P. Ziesche H. Eschrig Electronic Structure of Solids 1991 Akademie Verlag Berlin 11
19. E. Engel, R.M. Dreizler, S. Varga, B. Fricke, and B.A. Hess Relativistic Effects in Heavy-Element Chemistry and Physics 2001 Wiley
20. E. Engel, and R.M. Dreizler Top. Curr. Chem. 181 1996 1
21. H. Eschrig, and V.D.P. Servedio J. Comput. Chem. 20 1999 23
22. E. Engel P. Schwerdtfeger Relativistic Electronic Structure Theory, Part 1: Fundamentals 2002 Elsevier Amsterdam
23. L.D. Landau, and E.M. Lifschitz Quantenelektrodynamik 1986 Akademie-Verlag Berlin
24. J. Anton, B. Fricke, and E. Engel Phys. Rev. A 69 2004 012505
25. M. Mayer, S. Krüger, and N. Rösch J. Chem. Phys. 115 2001 4411
26. C. van Wüllen J. Comput. Chem. 23 2002 779
27. J. Anton, T. Jacob, B. Fricke, and E. Engel Phys. Rev. Lett. 89 2002 213001
28. F. Wang, and W.J. Liu J. Chin. Chem. Soc. 50 3B 2003 597
29. C.E. Moore Ionization Potentials and Ionization Limits derived from the Analyses NSRDS-NBS24 1970 NBS Washington, DC
30. R. Wesendrup, J.K. Laerdahl, and P. Schwerdtfeger J. Chem. Phys. 110 1999 9457
31. P. Schwerdtfeger, R. Wesendrup, G.E. Moyano, A.J. Sadlej, J. Greif, and F. Hensel J. Chem. Phys. 115 2001 7401
32. W. Kohn, Y. Meir, and D.E. Makarov Phys. Rev. Lett. 80 1998 4153
33. E. Engel, A. Höck, and R.M. Dreizler Phys. Rev. A 61 2000 032502
34. E. Hult, P. Hyldaard, J. Rassmeisel, and B.I. Lundquist Phys. Rev. B 64 2001 195414
35. B. Fricke Struct. Bond. 21 1975 89
36. V. Pershina P. Schwerdtfeger Relativistic Electronic Structure Theory, Part 2: Applications 2004 Elsevier Amsterdam
37. W. Liu, and C. van Wüllen J. Chem. Phys. 110 1999 3730
38. J. Anton, T. Ishii, and B. Fricke Chem. Phys. Lett. 388 2004 248
39. S. Yamanaka, D. Yamaki, Y. Shigeta, H. Nagao, Y. Yoshioka, N. Suzuki, and K. Yamaguchi Int. J. Quantum Chem. 80 2000 664
40. J.P. Perdew, S. Kurth, A. Zupan, and P. Blaha Phys. Rev. Lett. 82 1999 2544
41. T. Yanai, H. Iikura, T. Nakajima, Y. Ishikawa, and K. Hirao J. Chem. Phys. 115 2001 8267
42. K.P. Huber, and G. Herzberg Constants of Diatomic Molecules 1979 van Nostrand Reinhold Company New York
43. V.A. Nasluzov, and N. Rösch Chem. Phys. 210 1996 413
44. M.M. Airola, and M.D. Morse J. Chem. Phys. 116 2002 1313
45. E.M. Spain, and M.D. Morse J. Chem. Phys. 97 1992 4605
46. Y.-K. Han, C. Bae, and Y.S. Lee J. Chem. Phys. 110 1999 8969
47. M. Seth, P. Schwerdtfeger, and N. Faegri J. Chem. Phys. 111 1999 6422