The zero-order regular approximation for relativistic effects: The effect of spin-orbit coupling in closed shell molecules

Journal of Chemical Physics

Volumn 105, Issue 15, 1996, Pages 6505-6516

  Van Lenthe, E ^a   Snijders, J G ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0010163977     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472460     Document Type: Article

References (51)

1. Ch. Chang, M. Pélissier, and Ph. Durand, Phys. Scr. 34, 394 (1986).
2. J.-L. Heully, I. Lindgren, E. Lindroth, S. Lundqvist, and A.-M. Mårtensson-Pendrill, J. Phys. B 19, 2799 (1986).
3. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993).
4. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 9783 (1994).
5. R. van Leeuwen, E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 1272 (1994).
6. J. G. Snijders and A. J. Sadlej, Chem. Phys. Lett. 252, 51 (1996).
7. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
8. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
9. A. D. Becke, J. Chem. Phys. 96, 2155 (1992).
10. L. Fan and T. Ziegler, J. Chem. Phys. 94, 6057 (1991).
11. W. C. Ermler, Y. S. Lee, P. A. Christiansen, and K. S. Pitzer, Chem. Phys. Lett. 81, 70 (1981).
12. C. Teichteil, M. Pélissier, and F. Spiegelmann, Chem. Phys. 81, 273 (1983).
13. K. S. Pitzer and P. A. Christiansen, Chem. Phys. Lett. 77, 589 (1981).
14. K. S. Pitzer, Ace. Chem. Res. 12, 271 (1979).
15. A. J. Sadlej, J. G. Snijders, E. van Lenthe, and E. J. Baerends, J. Chem. Phys. 102, 1758 (1994).
16. J. G. Snijders, E. J. Baerends, and P. Ros, Mol. Phys. 38, 1909 (1979).
17. J. G. Snijders, Ph.D. thesis, Vrije Universiteit, Amsterdam, The Netherlands, 1979.
18. G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
19. T. Ziegler, A. Rauk, and E. J. Baerends. Theor. Chim. Acta 43, 261 (1977).
20. U. von Barth, Phys. Rev. A 20, 1693 (1979).
21. M. Lannoo, G. A. Baraff, and M. Schlüter, Phys. Rev. B 24, 943 (1979).
22. J. H. Wood, J. Phys. B: At. Mol. Phys. 13, 1 (1980).
23. A. D. Becke, A. Savin, and H. Stoll. Theor. Chim. Acta 91, 147 (1995).
24. J. C. Slater, Quantum Theory of Atomic Structure (McGraw-Hill, New York, 1960), Vol. I.
25. K. S. Pitzer, Int. J. Quantum Chem. 25, 131 (1984).
26. W. C. Ermler, R. B. Ross, and P. A. Christiansen, Adv. Quantum Chem. 19, 139 (1988).
27. P. M. Boerrigter, E. J. Baerends, and J. G. Snijders, Chem. Phys. 122, 357 (1988).
28. R. L. DeKock, E. J. Baerends, P. M. Boerrigter, and J. G. Snijders, Chem. Phys. Lett. 105, 308 (1984).
29. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979), Vol. 4.
30. C. Teichteil and M. Pélissier, Chem. Phys. 180, 1 (1994).
31. K. K. Das, H.-P. Liebermann, and R. J. Buenker, J. Chem. Phys. 102, 4518 (1995).
32. L. Seijo, J. Chem. Phys. 102, 8078 (1995).
33. D. Danovich, J. Hrusak, and S. Shaik, Chem. Phys. Lett. 233, 249 (1995).
34. P. Schwerdtfeger, Chem. Phys. Lett. 183, 457 (1991).
35. V. Kello and A. J. Sadlej, J. Chem. Phys. 93, 8122 (1990).
36. U. Kaldor and B. A. Hess, Chem. Phys. Lett. 230, 1 (1994).
37. M. N. Glukhovtsev, A. Pross, M. P. McGrath, and L. Radom, J. Chem. Phys. 103, 1878 (1995).
38. K. Balasubramanian, J. Chem. Phys. 82, 3741 (1985).
39. K. G. Dyall, J. Chem. Phys. 98, 2191 (1993).
40. O. D. Häberlen and N. Rösch, Chem. Phys. Lett. 199, 491 (1992).
41. O. Matsuoka, J. Chem. Phys. 97, 2271 (1992).
42. O. Matsuoka, L. Pisani, and E. Clementi, Chem. Phys. Lett. 202, 13 (1992).
43. P. Schwerdtfeger, L. v. Szentpaly, K. Vogel, H. Silberbach, H. Stoll, and H. Preuss, J. Chem. Phys. 84, 1606 (1986).
44. D. A. Chapman, K. Balasubramanian, and S. H. Lin, Phys. Rev A 38, 6098 (1988).
45. A. F. Ramos, N. C. Pyper, and G. L. Malli, Phys. Rev. A 38, 2729 (1988).
46. M. Dolg, A. Nicklass, and H. Stoll, J. Chem. Phys. 99, 3614 (1993).
47. A. J. Sadlej, J. Chem. Phys. 95, 2614 (1991).
48. V. Kello and A. J. Sadlej, J. Chem. Phys. 98, 1345 (1993).
49. D. A. Chapman, K. Balasubramanian, and S. H. Lin, J. Chem. Phys. 87, 5325 (1987).
50. E. U. Condon and G. H. Shortley, The Theory of Atomic Spectra (Cambridge University Press, Cambridge 1951).
51. C. E. Moore, Atomic Energy Levels: as Derived from the Analysis of Optical Spectral/Reissued (National Bureau of Standards, Washington, 1971).