Vibrational corrections to indirect nuclear spin-spin coupling constants calculated by density-functional theory

Journal of Chemical Physics

Volumn 118, Issue 21, 2003, Pages 9572-9581

  Ruden, Torgeir A ^a   Lutnaes, Ola B ^a   Helgaker, Trygve ^a   Ruud, Kenneth ^b  

^a UNIVERSITY OF OSLO   (Norway)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BENZENE; CALCULATIONS; ELECTRONIC STRUCTURE; FUNCTIONS; GROUND STATE; MAGNETIC MOMENTS; MOLECULES; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; SET THEORY;

BASIS SET; DENSITY FUNCTIONAL THEORY; NUCLEAR SPIN-SPIN COUPLING CONSTANTS; VIBRATIONAL CORRECTIONS; WAVE FUNCTION METHOD;

MOLECULAR VIBRATIONS;

EID: 0038340978     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1569846     Document Type: Article

References (74)

1. T. Helgaker, M. Jaszuński, and K. Ruud, Chem. Rev. 99, 293 (1999).
2. T. Helgaker, M. Jaszuński, K. Rund, and A. Górska, Theor. Chem. Acc. 99, 175 (1998).
3. O. Vahtras, H. Ågren, P. Jørgensen, T. Helgaker, and H. J. Aa. Jensen, Chem. Phys. Lett. 209, 201 (1993).
4. M. Pecul and J. Sadlej, Chem. Phys. 234, 111 (1998).
5. P-O. Åstrand, K. Ruud, K. V. Mikkelsen, and T. Helgaker, J. Chem. Phys. 110, 9463 (1999).
6. P. Lantto and J. Vaara, J. Chem. Phys. 114, 5482 (2001).
7. J. Guilleme and J. San Fabián, J. Chem. Phys. 109, 8168 (1998).
8. M. Jaszuński and K. Ruud, Chem. Phys. Lett. 336, 473 (2001).
9. O. Vahtras, H. Åren, J. Jørgensen, H. J. A. Jensen, S. B. Padkjaer, and T. Helgaker, J. Chem. Phys. 96, 6120 (1992).
10. J. Casanueva, J. San Fabián, E. Diéz, and A. L. Esteban, J. Mol. Struct. 565-566, 449 (2001).
11. J. San Fabián, J. Casanueva, E. San Fabián, and J. Guillerne, J. Chem. Phys. 112, 4143 (2000).
12. J. Casanueva, J. San Fabián, E. Diéz, and A. L. Esteban, Chem. Phys. Lett. 361, 159 (2002).
13. J. Geertsen, J. Oddershede, and G. E. Scuseria, J. Chem. Phys. 87, 2138 (1987).
14. R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 94, 851 (1998).
15. R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 92, 77 (1997).
16. S. P. A. Sauer, W. T. Raynes, and R. A. Nicholls, J. Chem. Phys. 115, 5994 (2001).
17. R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, J. Chem. Phys. 112, 3735 (2000)
18. R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, ibid. 114, 9192 (2001) E.
19. B. Bennett, W. T. Raynes, and C. W. Anderson, Spectrochim. Acta A 45, 821 (1989).
20. S. P. A. Sauer, C. K. Møller, H. Koch, I. Paidarová, and V. Špirko, Chem. Phys. 238, 385 (1998).
21. T. Enevoldsen, J. Oddershede, and S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998).
22. S. P. A. Sauer, I. Paidarova, and V. Spirko (unpublished).
23. P. F. Provasi, G. A. Aucar, and S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001).
24. J. Oddershede, J. Geertsen, and G. E. Scuseria, J. Phys. Chem. 92, 3056 (1988).
25. L. B. Krivdin, S. P. A. Sauer, J. E. Peralta, and R. H. Contreras, Magn. Reson. Chem. 40, 187 (2002).
26. A. A. Auer and J. Gauss, J. Chem. Phys. 115, 1619 (2001).
27. S. A. Perera, H. Sekino, and R. J. Bartlett, J. Chem. Phys. 101, 2186 (1994).
28. S. A. Perera, M. Nooijen, and R. J. Bartlett, J. Chem. Phys. 104, 3290 (1996).
29. H. Sekino and R. J. Bartlett, Chem. Phys. Lett. 225, 486 (1994).
30. A. Wu, D. Cremer, A. A. Auer, and J. Gauss, J. Phys. Chem. A 106, 657 (2002).
31. V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 221, 91 (1994).
32. R. M. Dickson and T. Ziegler, J. Phys. Chem. 100, 5286 (1996).
33. V. Sychrvosky, J. Gräfenstein, and D. Cremer, J. Chem. Phys. 113, 3530 (2000).
34. T. Helgaker, M. Watson, and N. C. Handy, J. Chem. Phys. 113, 9402 (2000).
35. S. M. Bass, R. L. DeLeon, and J. S. Muenter, J. Chem. Phys. 86, 4305 (1987)
36. J. S. Muenter and W. Klemperer, ibid. 52, 6033 (1970).
37. C. W. Kern and R. L. Matcha, J. Chem. Phys. 49, 2081 (1968).
38. W. C. Ermler and C. W. Kern, J. Chem. Phys. 55, 4851 (1971).
39. B. J. Krohn, W. C. Ermler, and C. W. Kern, J. Chem. Phys. 60, 22 (1974).
40. P-O. Åstrand, K. Ruud, and P. Taylor, J. Chem. Phys. 112, 2655 (2000).
41. M. Toyama, T. Oka, and Y. Morino, J. Mol. Spectrosc. 13, 193 (1964).
42. W. T. Raynes, J. Geertsen, and J. Oddershede, Int. J. Quantum Chem. 52, 153 (1994).
43. "DALTON, a molecular electronic structure program," Release 1.2, 2001, T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, et al.
44. N. F. Ramsey, Phys. Rev. 91, 303 (1953).
45. J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985).
46. T. A. Ruden, W. Klopper, and M. Quack (unpublished).
47. B. Bennett, W. T. Raynes, and W. Anderson, Spectrochim. Acta, Part A 45, 821 (1989).
48. A. J. Russel and M. A. Spackman, Mol. Phys. 84, 1239 (1995).
49. A. J. Russel and M. A. Spackman, Mol. Phys. 88, 1109 (1996).
50. A. J. Russel and M. A. Spackman, Mol. Phys. 90, 251 (1997).
51. T. A. Ruden, P. R. Taylor, and T. Helgaker, J. Chem. Phys. (to be published).
52. S. Huzinaga, Approximate Atomic Functions (University of Alberta, Edmonton, 1971).
53. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
54. W. Kutzelnigg, U. Fleischer, and M. Schindler, NMR-Basic Principles and Progress (Springer Verlag, Berlin, 1990), Vol. 23, p. 165
55. C. van Wúllen, Ph.D. thesis, Ruhr-Universitát, Bochum, 1992.
56. A. Miani, E. Cané, P. Palmieri, A. Trombetti, and N. C. Handy, J. Chem. Phys. 112, 248 (2000).
57. J. Martin, J. El-Yazal, and J. P. François, Mol. Phys. 86, 1437 (1995).
58. M. Rosenstock, P. Rosmus, E. A. Reinsch, O. Treutler, S. Carter, and N. C. Handy, Mol. Phys. 93, 853 (1998).
59. A. A. Auer, J. Gauss, and M. Pecul, Chem. Phys. Lett. 368, 172 (2003).
60. K. Ruud, L. Frediani, R. Cammi, and B. Mennucci, Int. J. Mol. Sci. (to be published).
61. I. Ando and G. A. Webb, Org. Magn. Reson. 15, 111 (1981).
62. K. V. Mikkelsen, K. Ruud, and T. Helgaker, J. Comput. Chem. 20, 1281 (1999).
63. P-O. Åstrand, K. V. Mikkelsen, P. Jørgensen, K. Ruud, and T. Helgaker, J. Chem. Phys. 108, 2528 (1998).
64. J. Kaski, J. Vaara, and J. Jokisari, J. Am. Chem. Soc. 118, 8879 (1996).
65. R. Laatikainen, J. Ratilainen, R. Sebastian, and H. Santa, J. Am. Chem. Soc. 117, 11006 (1995).
66. K. Ruud, unpublished material.
67. R. E. Wasylishen, J. O. Friedrich , S. Mooibroek, and J. M. MacDonald, J. Chem. Phys. 83, 548 (1985).
68. J. O. Friedrich and R. E. Wasylishen, J. Chem. Phys. 83, 3707 (1985).
69. N. M. Sergeyev, N. D. Sergeyeva, Y. A. Strelenko, and W. T. Raynes, Chem. Phys. Lett. 277, 144 (1997).
70. K. J. Friesen and R. E. Wasylishen, J. Magn. Reson. 1, 189 (1980).
71. G. Dombi, P. Diehl, J. Lounila, and R. Wasser, Org. Magn. Reson. 22, 573 (1984).
72. J. O. Friedrich and R. E. Wasylishen, Can. J. Chem. 65, 2238 (1987).
73. K. Jackowski, M. Wilczek, M. Pecul, and J. Sadlej, J. Phys. Chem. A 104, 9806 (2000).
74. J. Kaski, P. Lantto, J. Vaara, and J. Jokisaari, J. Am. Chem. Soc. 120, 3993 (1998).