Spin-spin coupling tensors by density-functional linear response theory

Journal of Chemical Physics

Volumn 117, Issue 13, 2002, Pages 5998-6009

  Lantto, Perttu ^a   Vaara, Juha ^b   Helgaker, Trygve ^c  

^a UNIVERSITY OF OULU   (Finland)

^b UNIVERSITY OF HELSINKI   (Finland)

^c UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; MOLECULES; PARAMAGNETISM; PROBABILITY DENSITY FUNCTION;

LINEAR RESPONSE THEORY; LOCAL DENSITY APPROXIMATION; SPIN SPIN COUPLING TENSOR;

NUCLEAR MAGNETIC RESONANCE;

EID: 0036804783     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1502243     Document Type: Article

References (59)

1. E. Hahn, Phys. Rev. 80, 580 (1950).
2. W. G. Proctor and F. C. Yu, Phys. Rev. 81, 20 (1951).
3. H. S. Gutowsky and D. W. McCall, Phys. Rev. 82, 748 (1951).
4. N. F. Ramsey, Phys. Rev. 91, 303 (1953).
5. A. D. Buckingham and I. Love, J. Magn. Reson. (1969-1992) 2, 338 (1970).
6. J. Lounila and J. Jokisaari, Prog. Nucl. Magn. Reson. Spectrosc. 15, 249 (1982).
7. J. Vaara, J. Jokisaari, R. E. Wasylishen, and D. L. Bryce Prog. Nucl. Magn. Reson. Spectrosc. (in press).
8. E. R. Andrew and L. F. Farnell, Mol. Phys. 15, 157 (1968).
9. R. F. Schneider, J. Chem. Phys. 48, 4905 (1968).
10. D. L. Bryce and R. E. Wasylishen, J. Am. Chem. Soc. 122, 11236 (2000).
11. T. Helgaker, M. Jaszuński, and K. Ruud, Chem. Rev. 99, 293 (1999).
12. O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker, and J. Olsen, J. Chem. Phys. 96, 2118 (1992)
13. O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker, and J. Olsen, J. Chem. Phys. 97, 9178 (1992).
14. S. P. A. Sauer, J. Phys. B 30, 3773 (1997).
15. H. Sekino and R. J. Bartlett, Phys. Lett. 225, 486 (1994).
16. S. A. Perera, H. Sekino, and R. J. Bartlett, J. Chem. Phys. 101, 2186 (1994).
17. S. A. Perera, M. Nooijen, and R. J. Bartlett, J. Chem. Phys. 104, 3290 (1996).
18. A. Barszczewicz, T. Helgaker, M. Jaszuński, P. Jørgensen, and K. Ruud, J. Magn. Reson., Ser. A 114, 212 (1995).
19. J. Kaski, J. Vaara, and J. Jokisaari, J. Am. Chem. Soc. 118, 8879 (1996).
20. J. Vaara, J. Kaski, J. Jokisaari, and P. Diehl, J. Phys. Chem. 101, 5069 (1997)
21. J. Vaara, J. Kaski, J. Jokisaari, and P. Diehl, J. Phys. Chem. 101, 9185(E) (1997).
22. J. Kaski, P. Lantto, J. Vaara, and J. Jokisaari, J. Am. Chem. Soc. 120, 3993 (1998).
23. J. Vaara, J. Kaski, and J. Jokisaari, J. Phys. Chem. A 103, 5675 (1999).
24. J. Kaski, P. Lantto, T. Rantala, J. Schroderus, J. Vaara, and J. Jokisaari, J. Phys. Chem. A 103, 9669 (1999).
25. P. Lantto, J. Kaski, J. Vaara, and J. Jokisaari, Chem.-Eur. J. 6, 1395 (2000).
26. D. L. Bryce and R. E. Wasylishen, J. Am. Chem. Soc. 122, 3197 (2000).
27. R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Odderschede, Mol. Phys. 94, 851 (1998)
28. S. P. A. Sauer, W. T. Raynes, and R. A. Nicholls, J. Chem. Phys. 115, 5994 (2001).
29. R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, J. Chem. Phys. 112, 3735 (2000)
30. R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, J. Chem. Phys. 114, 9192(E) (2001).
31. P. Lantto and J. Vaara, J. Chem. Phys. 114, 5482 (2001). Results for the anisotropic properties are unpublished and available from the authors upon request.
32. V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 221, 91, (1994).
33. O. L. Malkina, D. R. Salahub, and V. G. Malkin, J. Chem. Phys. 105, 8793 (1996).
34. R. M. Dickson and T. Ziegler, J. Phys. Chem. 100, 5286 (1996).
35. G. Grossmann, M. J. Potzebowski, U. Fleischer, K. Krüger, O. L. Malkina, and W. Ciesielski, Solid State Nucl. Magn. Reson. 13, 71 (1998).
36. J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 936 (2000).
37. J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000).
38. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
39. V. Sychrovsky, J. Gräfenstein, and D. Cremer, J. Chem. Phys. 113, 3530 (2000).
40. T. Helgaker, M. Watson, and N. C. Handy, J. Chem. Phys. 113, 9402 (2000).
41. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
42. P. J. Stepehns, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
43. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
44. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
45. PSO is also quite sensitive. According to our calculations (not shown here), all physical contributions are well converged with respect to both the one-electron basis set and correlation treatment.
46. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen et al., Dalton release 1.2 (2001), an electronic structure program. See http://www.kjemi.uio.no/software/dalton/dalton.html
47. S. Huzinaga, Approximate Atomic Functions (University of Alberta, Edmonton, 1971).
48. W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR Basic Principles and Progress, edited by P. Diehl, E. Fluck, H. Günther, R. Kosfeld, and J. Seelig (Springer-Verlag, Berlin, 1990), Vol. 23.
49. J. Guilleme and J. San Fabián, J. Chem. Phys. 109, 8168 (1998).
50. T. Helgaker, M. Jaszuński, K. Ruud, and A. Görska, Theor. Chem. Acc. 99, 175 (1998).
51. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
52. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
53. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
54. See EPAPS Document No. E-JCPSA6-117-306236 for supplementary tables. This document may be retrieved via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
55. J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 89, 2185 (1988)
56. P.-Å. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem. 94, 5477 (1990).
57. S. A. Perera and R. J. Bartlett, J. Am. Chem. Soc. 122, 1231 (2000).
58. I. G. Shenderovich, S. N. Smirnov, G. S. Denisov et al., Ber. Bunsenges. Phys. Chem. 102, 422 (1998).
59. S. Patchkovskii, J. Autschbach, and T. Ziegler, J. Chem. Phys. 115, 26 (2001).