Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects

Journal of Chemical Physics

Volumn 108, Issue 12, 1998, Pages 4783-4796

  Van Lenthe, Erik ^a   Van Der Avoird, Ad ^a   Wormer, Paul E S ^a  

^a RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000092151     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475889     Document Type: Article

References (54)

1. E. van Lenthe, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 107, 2488 (1997).
2. A. J. Stone, Proc. R. Soc. London 271, 424 (1963).
3. J. E. Harriman, Theoretical Foundations of Electron Spin Resonance, (Academic, New York, 1978).
4. P. J. M. Geurts, P. C. P. Bouten, and A. van der Avoird, J. Chem. Phys. 73, 1306 (1980).
5. A. Abragam and B. Bleany, Electron Paramagnetic Resonance of Transition Ions (Clarendon, Oxford, 1970).
6. R. A. Arratia-Pérez and D. A. Case, J. Chem. Phys. 79, 4939 (1983).
7. H. Sekino and R. J. Bartlett, J. Chem. Phys. 82, 4225 (1985).
8. H. Nakatsuji and M. Izawa, J. Chem. Phys. 91, 6205 (1989).
9. D. M. Chipman, I. Carmichael, and D. Feller, J. Phys. Chem. 95, 4702 (1991).
10. V. Barone, A. Grand, C. Minichino, and R. Subra, J. Chem. Phys. 99, 6787 (1993).
11. L. A. Eriksson, V. G. Malkin, O. L. Malkina, and D. R. Salahub, J. Chem. Phys. 99, 9756 (1993).
12. N. Ishii and T. Shimizu, Chem. Phys. Lett. 235, 614 (1995).
13. B. Engels, L. A. Eriksson, and S. Lunell, Adv. Quantum Chem. 27, 297 (1996).
14. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
15. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
16. M. V. Ramana and A. K. Rajagopal, Adv. Chem. Phys. 54, 231 (1983).
17. C. van Wüllen, J. Chem. Phys. 103, 3589 (1995).
18. Ch. Chang, M. Pelissier, and Ph. Durand, Phys. Scr. 34, 394 (1986).
19. J.-L. Heully, I. Lindgren, E. Lindroth, S. Lundqvist, and A.-M. Mårtensson-Pendrill, J. Phys. B 19, 2799 (1986).
20. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993).
21. R. van Leeuwen, E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 1272 (1994).
22. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 9783 (1994).
23. J. D. Jackson, Classical Electrodynamics (Wiley, New York, 1975).
24. M. E. Rose, Relativistic Electron Theory (Wiley, New York, 1961).
25. Y.-K. Kim, Phys. Rev. 154, 1 (1967).
26. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 6505 (1996).
27. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 2373 (1996).
28. E. van Lenthe, E. J. Baerends, and J. G. Snijders, Chem. Phys. Lett. 236, 235 (1995).
29. E. J. Baerends, D. E. Ellis. and P. Ros. Chem. Phys. 2, 42 (1973).
30. G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
31. Z. C. Zhang and N. C. Pyper, Mol. Phys. 64, 963 (1988).
32. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
33. J. R. Morton and K. F. Preston, J. Magn. Reson. 30, 577 (1978).
34. L. A. Eriksson, O. L. Malkina, V. G. Malkin, and D. R. Salahub, J. Chem. Phys. 100, 5066 (1993).
35. N. Ishii and T. Shimizu, Phys. Rev. A 48, 1691 (1993).
36. P. Belanzoni, E. J. Baerends, S. van Asselt, and P. B. Langewen, J. Phys. Chem. 99, 13094 (1995).
37. S. B. H. Bach, D. A. Garland, R. J. Van Zee, and W. Weltner, Jr., J. Chem. Phys. 87, 869 (1987).
38. J. A. Howard, R. Sutcliffe, and B. Mile. J. Chem. Phys. 87, 2268 (1983).
39. J. A. Howard, R. Sutcliffe, and J. S. Tse, Chem. Phys. Lett. 94, 561 (1983).
40. J. A. Howard, R. Sutcliffe, and B. Mile, J. Phys. Chem. 88, 2183 (1984).
41. R. Santamaria, I. G. Kaplan, and O. Novaro, Chem. Phys. Lett. 218, 395 (1994).
42. V. Bonačić-Koutecký, L. Češpiva, P. Fantucci, and J. Koutecký, J. Chem. Phys. 98, 7981 (1993).
43. J. A. Howard, R. Sutcliffe, and B. Mile, Surf. Sci. 156, 214 (1985).
44. G. D. Bent, G. F. Adams. R. H. Bartram, G. D. Purvis, and R. J. Bartlett, J. Chem. Phys. 76, 4144 (1982).
45. R. A. Arratia-Pérez and G. L. Malli, J. Chem. Phys. 85, 6610 (1986).
46. G. Wessel and H. Lew, Phys. Rev. 92, 641 (1953).
47. Y. Ting and H. Lew, Phys. Rev. 105, 581 (1957).
48. P. H. Kasi and D. McLeod, Jr., J. Chem. Phys. 55, 1566 (1971).
49. A. Lund and K. Å Thomas, Chem. Phys. Lett. 44, 569 (1976).
50. J. R. Morton, K. F. Preston, and S. J. Strach, J. Phys. Chem. 83, 533 (1979).
51. F. J. Adrian, B. F. Kim, and J. Bohandy, J. Chem. Phys. 82, 1804 (1985).
52. B. J. Boland, J. M. Brown, and A. Carrington, Mol. Phys. 34, 453 (1977).
53. F. J. Adrian, E. L. Cochran, and V. A. Bowers, J. Chem. Phys. 36, 1661 (1962).
54. T. C. DeVore and W. Weltner, Jr., J. Am. Chem. Soc. 99, 4700 (1977).