Sum-over-states density functional perturbation theory: Prediction of reliable 13C, 15N, and 17O nuclear magnetic resonance chemical shifts

Journal of Chemical Physics

Volumn 105, Issue 20, 1996, Pages 8995-9006

  Olsson, Lars ^a   Cremer, Dieter ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARBON; COMPUTER SIMULATION; DIAMAGNETISM; ELECTRON ENERGY LEVELS; MOLECULES; NITROGEN; NUCLEAR MAGNETIC RESONANCE; OXYGEN; PARAMAGNETISM; PERTURBATION TECHNIQUES;

CHEMICAL SHIFTS; DENSITY FUNCTIONAL PERTURBATION THEORY; GAS PHASE; GAUGE INCLUDING ATOMIC ORBITAL; INDIVIDUAL GAUGE FOR LOCALIZED ORBITALS; NUCLEAR MAGNETIC SHIELDING; ORBITAL ENERGY; SUM OVER STATES THEORY;

QUANTUM THEORY;

EID: 0030288665     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472729     Document Type: Article

References (65)

1. W. Kutzelnigg, Isr. J. Chem. 19, 193 (1980).
2. M. Schindler and W. Kutzelnigg, J. Chem. Phys. 76, 1919 (1982).
3. K. Wolinski, J. F. Hinton, and P. Pulay, J. Chem. Soc. 112, 8251 (1990).
4. R. Ditchfield, Mol. Phys. 27, 789 (1974).
5. A. E. Hansen and T. D. Bouman, J. Chem. Phys. 82, 5035 (1985).
6. J. Gauss, Chem. Phys. Lett. 191, 614 (1992).
7. J. Gauss, J. Chem. Phys. 99, 3629 (1993).
8. J. Gauss, Chem. Phys. Lett. 229, 198 (1994).
9. J. Gauss and J. F. Stanton, J. Chem. Phys. 102, 251 (1995).
10. J. Gauss and J. F. Stanton, J. Chem. Phys. 103, 3561 (1995).
11. C. v. Wüllen and W. Kutzelnigg, Chem. Phys. Lett. 205, 563 (1993).
12. K. Ruud, T. Helgaker, R. Kobayashi, P. Jørgensen, K. L. Bak, and H. J. Aa. Jensen, J. Chem. Phys. 100, 8178 (1994).
13. T. D. Bouman and A. E. Hansen, Chem. Phys. Lett. 175, 292 (1990).
14. V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 20-J, 80 (1993).
15. G. Schreckenbach and T. Ziegler, J. Phys. Chem. 99, 606 (1995).
16. G. Vignale and M. Rasolt, Phys. Rev. Lett. 59, 2360 (1987).
17. G. Vignale and M. Rasolt, Phys. Rev. B 37, 10685 (1988).
18. M. Rasolt, G. Vignale, and F. Perrot, Int. J. Quant. Chem. Symp. 26, 359 (1992).
19. G. Vignale, M. Rasolt, and D. J. W. Geldart, Phys. Rev. B 37, 2502 (1988).
20. A. M. Lee, N. C. Handy, and S. M. Colwell, J. Chem. Phys. 13, 10095 (1995).
21. V. G. Malkin, O. L. Malkina, M. E. Casida, and D. R. Salahub, J. Am. Chem. Soc. 116, 5898 (1994).
22. M. Kaupp, V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 235, 382 (1995).
23. M. Kaupp, V. G. Malkin, O. L. Malkina, and D. R. Salahub, J. Am. Chem. Soc. 117, 1851 (1995).
24. V. G. Malkin, O. L. Malkina, and D. R. Salahub, J. Am. Chem. Soc. 117, 3294 (1995).
25. M. Kaupp, V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Eur. J. 2, 24 (1996).
26. T. B. Woolf, V. G. Malkin, O. L. Malkina, D. R. Salahub, and B. Roux, Chem. Phys. Lett. 239, 186 (1995).
27. K. Eichkorn, O. Treutier, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 240, 283 (1995).
28. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).
29. A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990).
30. A. St-Amant, Ph.D. thesis, Universite de Montréal, 1992.
31. W. Kutzelnigg, J. Mol. Struct. (Theochem) 202, 11 (1989).
32. C. v. Wüllen, J. Chem. Phys. 102, 2806 (1995).
33. J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960).
34. E. Kraka, J. Gauss, F. Reichel, L. Olsson, Z. Konkoli, Z. He, and D. Cremer, COLOGNE 94, Göteborg University, Göteborg, 1994.
35. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
36. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
37. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
38. W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR, Basic Principles and Progress, edited by P. Diehl et al. (Springer, Berlin, 1991), Vol. 23, p. 165.
39. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem. Symp. 26, 879 (1992).
40. A. K. Jameson and C. J. Jameson, Chem. Phys. Lett. 134, 461 (1987).
41. C. J. Jameson, A. K. Jameson, D. Oppusunggu, S. Wille, P. M. Burrell, and J. Mason, J. Chem. Phys. 74, 81 (1981).
42. R. E. Wasylishen, S. Mooibroek, and J. B. Macdonald, J. Chem. Phys. 81, 1057 (1984).
43. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
44. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
45. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
46. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Kieth, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94 (Revision B.3), Gaussian, Inc., Pittsburgh, 1995.
47. M. Schindler and W. Kutzelnigg, J. Am. Chem. Soc. 105, 1360 (1983).
48. D. Cremer, F. Reichel, and E. Kraka, J. Am. Chem. Soc. 113, 9459 (1991).
49. F. Reichel, Ph.D. thesis, Universität zu Köln, 1991.
50. Throughout this work, the differentiation between diamagnetic and paramagnetic effects is based on the IGLO approach.
51. e value of 191.7 ppm and a SOS-DFPT error of -10.9 ppm.
52. S. G. Kukolich, J. Am. Chem. Soc. 97, 5704 (1975).
53. C. J. Jameson, A. C. de Dios, and A. K. Jameson, J. Chem. Phys. 95, 1069 (1991).
54. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
55. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 385 (1988).
56. R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1975).
57. Landolt-Bömstein, Numerical Data and Functional Relationships in Science and Technology, edited by K.-H. Hellwege and A. M. Hellwege (Springer, Berlin, 1976), Vol. 7.
58. K. Kuchitsu and L. S. Bartell, J. Chem. Phys. 36, 2470 (1962).
59. W. T. Raynes, R. Me Vay, and S. J. Wright, J. Chem. Soc. Faraday Trans. 2 85, 759 (1989).
60. J. R. Cheeseman, G. W. Trucks, T. A. Keith, and M. J. Frisch, J. Chem. Phys. 104, 5497 (1996).
61. G. Rauhut, S. Puyear, K. Wolinski, and P. Pulay, J. Phys. Chem. 100, 6310 (1996).
62. S. M. Colwell, C. W. Murray, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 210, 261 (1993).
63. J. P. Perdew, Phys. Rev. B.33, 8822 (1986).
64. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979), Vol. 4.
65. W. J. Hehre, L. Radom, P. V. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).