Covering the entire periodic table: Relativistic density functional calculations of NMR chemical shifts in diamagnetic actinide compounds

ACS Symposium Series

Volumn 732, Issue , 1999, Pages 101-114

  Schreckenbach, Georg ^a   Wolff, Stephen K ^b   Ziegler, Tom ^b  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0042597327     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: 10.1021/bk-1999-0732.ch007     Document Type: Article

References (47)

1. Pepper, M.; Bursten, B. E. Chem. Rev. 1991, 91, 719.
2. Schreckenbach, G.; Hay, P. J.; Martin, R. L. J. Comput. Chem. 1999, in print.
3. Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71.
4. Bühl, M.; Kaupp, M.; Malkin, V. G.; Malkin, O. L. J. Comput. Chem. 1999, in print.
5. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606.
6. Schreckenbach, G.; Ziegler, T. Int. J. Quantum Chem. 1996, 60, 753.
7. Schreckenbach, G.; Ziegler, T. Int. J. Quantum Chem. 1997, 61, 899.
8. Schreckenbach, G.; Dickson, R. M.; Ruiz-Morales, Y.; Ziegler, T. In Chemical Applications of Density Functional Theory, ACS Symposium Series 629; Laird, B. B.; Ross, R. B. and Ziegler, T., Ed.; American Chemical Society: Washington DC, 1996; pp 328-341.
9. Wolff, S. K.; Ziegler, T. J. Chem. Phys. 1998, 109, 895.
10. Wolff, S. K.; Ziegler, T.; van Lenthe, E.; Baerends, E. J. J. Chem. Phys. 1999, submitted.
11. London, F. J. Phys. Radium 1937, 8, 397.
12. Ditchfield, R. Mol. Phys. 1974, 27, 789.
13. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
14. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
15. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
16. van Lenthe, E.; van Leeuwen, R.; Baerends, E. J. Int. J. Quantum Chem. 1996, 57, 281.
17. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
18. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
19. Becke, A. D. In Modern Electronic Structure Theory, Part II; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; pp 1022-1046.
20. Kutzelnigg, W. Z. Phys. D 1990, 15, 27.
21. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
22. Helgaker, T.; Jaszunski, M.; Ruud, K. Chem. Rev. 1999, accepted.
23. Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52.
24. Baerends, E. J. Ph.D. Thesis, Free University, Amsterdam, The Netherlands, 1973.
25. te Velde, G.; Baerends, E. J. J. Comp. Phys. 1992, 99, 84.
26. Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques in Computational Chemistry METECC-95; Clementi, E. and Corongiu, C., Ed.; Cagliari, 1995; pp 305-395.
27. ADF, 2.3, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 1997.
28. Rajagopal, A. K. J. Phys. C 1978, 11, L943.
29. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
30. Perdew, J. Phys. Rev. B 1986, 33, 8822.
31. Perdew, J.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
32. Schreckenbach, G.; Hay, P. J.; Martin, R. L. Inorg. Chem. 1998, 37, 4442.
33. Pyykkö, P. Chem. Rev. 1988, 88, 563.
34. Pyykkö, P.; Görling, A.; Rösch, N. Mol. Phys. 1987, 61, 195.
35. Nakatsuji, H.; Takashima, H.; Hada, M. Chem. Phys. Lett. 1995, 233, 95.
36. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1996, 261, 335.
37. Kaupp, M.; Malkina, O. L.; Malkin, V. G.; Pyykkö, P. Chem. Eur. J. 1998, 4, 118.
38. Vaara, J.; Ruud, K.; Vahtras, O.; Ågren, H.; Jokisaari, J. J. Chem. Phys. 1998, 109, 1212.
39. Downs, A. J.; Gardner, C. J. J. Chem. Soc., Dalton Trans. 1984, 2127.
40. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898.
41. Lee, A. M.; Handy, N. C.; Colwell, S. M. J. Chem. Phys. 1995, 103, 10095.
42. Zeer, E. P.; Falaleev, O. V.; Zobov, V. E. Chem. Phys. Lett. 1983, 100, 24.
43. Cuellar, E., A.; Marks, T. J. Inorg. Chem. 1981, 20, 2129.
44. Le Bail, H.; Chachaty, C.; Rigny, P.; Bougon, R. J. Physique Lett. 1983, 44, 1017.
45. Luke, W. D.; Streitwieser, A. In Lanthanide and Actinide Chemistry and Spectroscopy, ACS Symposium Series 131; Edelstein, N. M., Ed.; American Chemical Society: Washington DC, 1980; pp 93-140.
46. Streitwieser, A. Inorg. Chim. Acta 1984, 94, 171.
47. Fischer, R. D. In Fundamental and Technological Aspects of Organo-f-Element Chemistry, NATO ASI C155; Marks, T. J. and Fragalà, I. L., Ed.; D. Reidel: Dordrecht, The Netherlands, 1985; pp 277-326.