Theory and calculation of nuclear shielding constants

Progress in Nuclear Magnetic Resonance Spectroscopy

Volumn 31, Issue 4, 1997, Pages 317-342

  Fukui, H ^a  

^a KITAMI INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

Calculation; Chemical shift; Gauge; Magnetic shielding; Theory

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CURRENT DENSITY; ELECTROMAGNETIC WAVE PROPAGATION; GAGES; NUCLEAR MAGNETIC RESONANCE; NUMERICAL METHODS; PERTURBATION TECHNIQUES; TEMPERATURE;

COUPLED CLUSTER THEORY; ELECTRON CORRELATION EFFECTS; HARTREE-FOCK APPROXIMATION; MOLLER-PLESSET PERTURBATION THEORY; NUCLEAR SHIELDING CONSTANTS; SECOND ORDER POLARIZATION PROPAGATORY APPROXIMATION; SHIELDING TENSOR;

ELECTROMAGNETIC SHIELDING;

EID: 0031276779     PISSN: 00796565     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0079-6565(97)00013-7     Document Type: Review

References (83)

1. J.T. Arnold, S.S. Dharmatti, M.E. Packard, J. Chem. Phys. 79 (1951) 1608.
2. W.T. Raynes, R. Ratcliffe, Mol. Phys. 37 (1979) 571.
3. N.F. Ramsey, Phys. Rev. 78 (1950) 699.
4. D.K. Hindermann, C.D. Cornwell, J. Chem. Phys. 48 (1968) 4148.
5. G.C. Wick, Phys. Rev. 73 (1948) 51.
6. N.F. Ramsey, Molecular Beams, Clarendon Press, Oxford, 1956.
7. W.H. Flygare, J. Chem. Phys. 41 (1964) 793.
8. A.D. Buckingham, J.A. Pople, Discuss. Faraday Soc. 22 (1956) 17.
9. W.T. Raynes, A.D. Buckingham, H.J. Bernstein, J. Chem. Phys. 36 (1961) 3481.
10. C.J. Jameseon, Chem. Rev. 91 (1991) 1375.
11. R.M. Stevens, P.M. Pitzer, W. N Lipscomb, J. Chem. Phys. 38 (1963) 550.
12. H. Fukui, Magn. Reson. Rev. 11 (1987) 205.
13. J.A. Pople, J.W. McIver Jr, , N.S. Ostlund , J. Chem. Phys. 49 (1968) 2960.
14. R. Ditchfield, Mol. Phys. 27 (1974) 789.
15. H. Fukui, Bull. Chem. Soc. Jpn. 47 (1974) 751.
16. J.L. Dodds, R. McWeeny, A.J. Sadlej, Mol. Phys. 34 (1977) 1779.
17. C.M. Smith, R.D. Amos, N.C. Handy, Mol. Phys. 77 (1992) 381.
18. H. Fukui and T. Baba, unpublished results.
19. W.J. Hehre, R.F. Stewart, J.A. Pople, J. Chem. Phys. 51 (1969) 2657.
20. M. Sugimoto, H. Nakatsuji, J. Chem. Phys. 102 (1995) 285.
21. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
22. S.I. Chan, T.P. Das, J. Chem. Phys. 37 (1962) 1527.
23. F. London, J. Phys. Radium 8 (1937) 397.
24. J.A. Pople, Proc. Roy. Soc. (London) A239, 1957, pp. 541, 550.
25. J.A. Pople, J. Chem. Phys. 37 (1962) 53.
26. H.F. Hameka, Mol. Phys. 1 (1958) 203.
27. H.F. Hameka, Rev. Mod. Phys. 34 (1962) 87.
28. R. Ditchfield, J. Chem. Phys. 56 (1972) 5688.
29. K. Wolinski, J.F. Hinton, P. Pulay, J. Am. Chem. Soc. 112 (1990) 8251.
30. H. Fukui, T. Baba, H. Matsuda, K. Miura, J. Chem. Phys. 100 (1994) 6608.
31. W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
32. P.C. Hariharan, J.A. Pople, Theoret. Chim. Acta 28 (1973) 213.
33. R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72 (1980) 650.
34. M.J. Frisch, J.A. Pople, J.S. Binkley, J. Chem. Phys. 80 (1984) 3265.
35. G.C. Lie, E. Clementi, J. Chem. Phys. 60 (1974) 1275.
36. W. Kutzelnigg, Isr. J. Chem. 19 (1980) 193.
37. M. Schindler, W. Kutzelnigg, J. Chem. Phys. 76 (1982) 1919.
38. M. Schindler, W. Kutzelnigg, J. Am. Chem. Soc. 105 (1983) 1360.
39. M. Schindler, W. Kutzelnigg, Mol. Phys. 48 (1983) 781.
40. W. Kutzelnigg, J. Mol. Struct (Theochem) 202 (1989) 11.
41. S.F. Boys, Rev. Mod. Phys. 32 (1960) 296.
42. Aa.E. Hansen, T.D. Bouman, J. Chem. Phys. 82 (1985) 5035.
43. T.D. Bouman, Aa.E. Hansen, Chem. Phys. Lett. 149 (1988) 510.
44. J.C. Facelli, D.M. Grant, T.D. Bouman, Aa.E. Hansen, J. Comput. Chem. 11 (1990) 32.
45. Aa.E. Hansen, T.D. Bouman, Adv. Chem. Phys. 44 (1980) 545.
46. T.D. Bouman, Aa.E. Hansen, B. Voigt, S. Rettrup, Int. J. Quant. Chem. 23 (1983) 595.
47. Aa.E. Hansen, T.D. Bouman, Chem. Phys. Lett. 45 (1977) 326.
48. Aa.E. Hansen, T.D. Bouman, Mol. Phys. 37 (1979) 1713.
49. J. Geersten, Chem. Phys. Lett. 179 (1991) 479.
50. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, Academic Press, New York, 1973.
51. P. Jørgensen and J. Simons, Second Quantization-based Methods in Quantum Chemistry, Academic Press, New York, 1981.
52. J. Oddershede, P. Jørgensen, D.L. Yeager, Comput. Phys. Rep. 2 (1984) 33.
53. J. Oddershede, Advan. Chem. Phys. 69 (1987) 201.
54. J. Oddershede, Int. J. Quantum Chem., Quantum Chem. Symp. 16 (1982) 583.
55. P. Lazzeretti, M. Malagoli, R. Zanasi, Chem. Phys. Lett. 220 (1994) 299.
56. S. Coriani, P. Lazzeretti, M. Malagoli, R. Zanasi, Theor. Chim. Acta 89(1994) 181.
57. T.A. Keith, R.F.W. Bader, Chem. Phys. Lett. 210 (1993) 223.
58. P. Saxe, H.F. Schaefer III, N.C. Handy, Chem. Phys. Lett. 79 (1981) 202.
59. W. Kutzelnigg, Phys. Scr. 36 (1987) 416.
60. E.R. Davidson, J. Comput. Phys. 17 (1975) 87.
61. J. Gauss, J.F. Stanton, J. Chem. Phys. 104 (1996) 2574.
62. W. Kutzelnigg, A. Meunier, B. Levy, G. Berthier, Int. J. Quantum Chem. 12 (1977) 777.
63. E. Dalgaard, P. Jørgensen, J. Chem. Phys. 69 (1978) 3833.
64. R. Shepard, I. Shavitt, J. Simons, J. Chem. Phys. 76 (1982) 543.
65. H.J. Werner, P.J. Knowles, J. Chem. Phys. 82 (1985) 5053.
66. B. Roos, J.R. Taylor, P.E.M. Siegbahn, Chem. Phys. 48 (1980) 157.
67. P.E.M. Siegbahn, J. Almlöf, A. Heiberg , B.O. Roos, J. Chem. Phys. 74 (1981) 2384.
68. Ch. van Wüllen, W. Kutzelnigg, Chem. Phys. Lett. 205 (1993) 563.
69. Ch. van Wüllen, W. Kutzelnigg, J. Chem. Phys. 104 (1996) 2330.
70. K. Ruud, T. Helgaker, R. Kobayashi, P. Jørgensen, K.L. Bak, H.J.A.a. Jensen, J. Chem. Phys. 100 (1994) 8178.
71. S. Coriani, A. Rizzo, K. Ruud, T. Hergaker, Mol. Phys. 88 (1996) 931.
72. W. Kutzelnigg, Modern Theoretical Chemistry, Vol. IIIA, Ed. H.F. Schaefer, Plenum, New York, 1977.
73. R. Bartlett, C. Dykstra and J. Paldus, Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, Ed. C. Dykstra, Reidel, Dordrecht, 1984.
74. S. Wilson, Electron Correlation in Molecules, Clarendon, Oxford, 1984.
75. W. Kutzelnigg, J. Chem. Phys. 77 (1982) 3081.
76. J. Gauss, J.F. Stanton, J. Chem. Phys. 103 (1995) 3561.
77. I. Lindgren and J. Morrison, Atomic Many Body Theory, Springer, Berlin, 1982.
78. R.J. Bartlett, D.M. Silver, J. Chem. Phys. 62 (1975) 3258.
79. C. Møller, M.S. Plesset, Phys. Rev. 46 (1934) 618.
80. E.C. Vauthier, M. Comeau, S. Odiot, S. Eliszar, Can. J. Chem. 66 (1988) 1781.
81. J. Gauss, Chem. Phys. Lett. 229 (1994) 198.
82. S.M. Cybulski, D.M. Bishop, J. Chem. Phys. 106 (1997) 4082.
83. T.D. Bouman, A.a.E. Hansen , Chem. Phys. Lett. 175 (1990) 292.