The 57Fe nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional

Journal of Chemical Physics

Volumn 110, Issue 24, 1999, Pages 11936-11949

  Schreckenbach, Georg ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001239906     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479133     Document Type: Article

References (101)

1. G. Schreckenbach and T. Ziegler, Theor. Chem. Acc. 99, 71 (1998).
2. M. Bühl, M. Kaupp, V. G. Malkin, and O. L. Malkina, J. Comput. Chem. 20, 91 (1999).
3. M. Kaupp, O. L. Malkina, and V. G. Malkin, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Scheiner (Wiley, New York, 1998), Vol. 3, p. 1857.
4. K. Friedrich, G. Seifert, and G. Großmann, Z. Phys. D 17, 45 (1990).
5. V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 204, 80 (1993).
6. V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 204, 87 (1993).
7. V. G. Malkin, O. L. Malkina, M. E. Casida, and D. R. Salahub, J. Am. Chem. Soc. 116, 5898 (1994).
8. A. M. Lee, N. C. Handy, and S. M. Colwell, J. Chem. Phys. 103, 10095 (1995).
9. G. Rauhut, S. Puyear, K. Wolinski, and P. Pulay, J. Phys. Chem. 100, 6310 (1996).
10. J. R. Cheeseman, G. W. Trucks, T. A. Keith, and M. J. Frisch, J. Chem. Phys. 104, 5497 (1996).
11. G. Schreckenbach and T. Ziegler, J. Phys. Chem. 99, 606 (1995).
12. G. Schreckenbach and T. Ziegler, Int. J. Quantum Chem. 60, 753 (1996).
13. G. Schreckenbach, R. M. Dickson, Y. Ruiz-Morales, and T. Ziegler, in Chemical Applications of Density Functional Theory, ACS Symposium Series 629, edited by B. B. Laird, R. B. Ross, and T. Ziegler (American Chemical Society, Washington, D.C., 1996), p. 328.
14. G. Schreckenbach, Ph.D. thesis, University of Calgary, Calgary, Alberta, Canada, 1996.
15. G. Schreckenbach and T. Ziegler, Int. J. Quantum Chem. 61, 899 (1997).
16. L. Olsson and D. Cremer, J. Chem. Phys. 105, 8995 (1996).
17. T. Ziegler, Chem. Rev. 91, 651 (1991).
18. T. Ziegler, Can. J. Chem. 73, 743 (1995).
19. L. J. Bartolotti and K. Flurchick, in Reviews in Computational Chemistry, edited by K. B. Libkowitz and D. B. Boyd (Chemie, Weinheim, Germany, 1995), Vol. 7, p. 187.
20. Chemical Applications of Density Functional Theory, ACS Symposium Series 629, edited by B. B. Laird, R. B. Ross, and T. Ziegler (American Chemical Society, Washington, D.C., 1996).
21. Y. Ruiz-Morales, G. Schreckenbach, and T. Ziegler, J. Phys. Chem. 100, 3359 (1996).
22. Y. Ruiz-Morales, G. Schreckenbach, and T. Ziegler, Organometallics 15, 3920 (1996).
23. Y. Ruiz-Morales, G. Schreckenbach, and T. Ziegler, J. Phys. Chem. 101, 4121 (1997).
24. M. Bühl, H.-H. Brintzinger and G. Hopp, Organometallics 15, 778 (1996).
25. M. Bühl, Chem. Phys. Lett. 267, 251 (1997).
26. M. Bühl, Organometallics 16, 261 (1997).
27. M. Bühl and F. A. Hamprecht, J. Comput. Chem. 19, 113 (1998).
28. M. Bühl, Angew. Chem. Int. Ed. Engl. 37, 142 (1998).
29. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
30. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
31. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
32. J. Perdew, Phys. Rev. B 33, 8822 (1986).
33. J. Perdew, Phys. Rev. B 34, 7406 (1986).
34. J. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
35. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785 (1988).
36. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
37. A. D. Becke, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 1022.
38. J. C. C. Chan and S. C. F. Au-Yeung, J. Phys. Chem. A 101, 3637 (1997).
39. N. Godbout and E. Oldfield, J. Am. Chem. Soc. 119, 8065 (1997).
40. M. Kaupp, O. L. Malkina, and V. G. Malkin, J. Chem. Phys. 106, 9201 (1997).
41. M. Bühl, V. G. Malkin, and O. L. Malkina, Helv. Chim Acta 79, 742 (1996).
42. C. J. Jameson and A. C. de Dios, in Specialist Periodic Reports on NMR, edited by G. A. Webb (Royal Society of Chemistry, London, 1999), Vol. 28 (in press).
43. U. Salzner, J. B. Lagowski, P. G. Pickup, and R. A. Poirier, J. Comput. Chem. 18, 1943 (1997).
44. U. Salzner, P. G. Pickup, R. A. Poirier, and J. B. Lagowski, J. Phys. Chem. A 102, 2572 (1998).
45. P. Politzer and F. Abu-Awwad, Theor. Chem. Acc. 99, 83 (1998).
46. F. London, J. Phys. Radium 8, 397 (1937).
47. R. Ditchfield, Mol. Phys. 27, 789 (1974).
48. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990).
49. H. Fukui, Magn. Reson. Rev. 11, 205 (1987).
50. C. J. Jameson, in Specialist Periodic Reports on NMR, edited by G. A. Webb (Royal Society of Chemistry, London, 1997), Vol. 26, p. 1.
51. C. J. Jameson, in Specialist Periodic Reports on NMR, edited by G. A. Webb (Royal Society of Chemistry, London, 1998), Vol. 27, p. 1.
52. S. K. Wolff and T. Ziegler, J. Chem. Phys. 109, 895 (1998).
53. S. K. Wolff, T. Ziegler, E. van Lenthe, and E. J. Baerends, J. Chem. Phys. 110, 7689 (1999).
54. C. J. Ballhausen, Introduction to Ligand Field Theory (McGraw-Hill, New York, 1962).
55. S. P. McGlynn, L. G. Vanquickenborne, M. Kinoshita, and D. G. Carroll, Introduction to Applied Quantum Chemistry (Holt, Rinehart, and Winston, New York, 1972).
56. A. W. Ehlers, Y. Ruiz-Morales, E. J. Baerends, and T. Ziegler, Inorg. Chem. 36, 5031 (1997).
57. Y. Ruiz-Morales and T. Ziegler, J. Phys. Chem. A 102, 3970 (1998).
58. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973).
59. E. J. Baerends and P. Ros, Chem. Phys. 2, 52 (1973).
60. E. J. Baerends, Ph.D. thesis, Free University, Amsterdam, The Netherlands, 1973.
61. G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
62. C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, and E. J. Baerends, in Methods and Techniques in Computational Chemistry METECC-95, edited by E. Clementi and C. Corongiu (STEP, Cagliari, Italy, 1995), p. 305.
63. ADF, 2.3, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 1997.
64. GAUSSIAN 94, Revision E.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, 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, Inc., Pittsburgh, Pennsylvania, 1995.
65. J. G. Snijders, E. J. Baerends, and P. Vernoijs, At. Data Nucl. Data Tables 26, 483 (1982).
66. P. Vernoijs, J. G. Snijders, and E. J. Baerends, "Slater-type basis functions for the whole periodic system," Internal Report (in Dutch) Department of Theoretical Chemistry, Free University, Amsterdam, The Netherlands, 1981.
67. J. Krijn and E. J. Baerends, "Fit functions in the HFS method," Internal Report (in Dutch) Department of Theoretical Chemistry, Free University, Amsterdam, The Netherlands, 1984.
68. We used the standard ADF basis sets IV (Fe) and V (C, O, and H). These are uncontracted triple-ζ valence basis sets that contain one (Fe) or two (C, O, H) sets of polarization functions. The atomic orbitals up to and including the 2p shell on Fe, and the 1s shell on O and C were considered as core and treated by the frozen core approximation (Ref. 58). A set of auxilary s, p, d, f, and g STO functions, centered on all nuclei, is part of the standard basis sets. It was employed to fit the electron density and to present the density dependent Coulomb and XC potentials accurately in each SCF cycle (Ref. 67).
69. W. J. Hehre, L. Radom, P. R. v. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
70. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
71. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
72. H. P. Lüthi, P. E. M. Siegbahn, and J. Almlöf, J. Phys. Chem. 89, 2156 (1985).
73. A. Haaland, Acc. Chem. Res. 12, 415 (1979).
74. C. J. Jameson, Chem. Rev. 91, 1375 (1991).
75. A. C. de Dios, Prog. Nucl. Magn. Reson. Spectrosc. 29, 229 (1996).
76. T. Helgaker, M. Jaszunski, and K. Ruud, Chem. Rev. 99, 293 (1999).
77. MO numbers within a given representation refer to valence MOs only, i.e., frozen core shells (Fe: 1s, 2s, and 2p; C, O: 1s) are excluded (Ref. 68). For consistency, this same MO numbering scheme is also employed for the discussion of GAUSSIAN results - even though these calculations use all electron basis sets.
78. N. N. Greenwood and A. Earnshaw, Chemistry of the Elements (Pergamon, Oxford, 1989).
79. C. Elschenbroich and A. Salzer, Organometallics: A Concise Introduction (Chemie, Weinheim, Germany, 1992).
80. C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994).
81. (0) if the whole expression Eq. (9) is used, rather than the approximation Eq. (12).
82. See Ref. 43, and references cited therein. The derivative discontinuity has, in addition, been discussed by Tozer and Handy (Ref. 83).
83. D. J. Tozer and N. C. Handy, J. Chem. Phys. 108, 2545 (1998).
84. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, New York, 1989).
85. E. J. Baerends and O. V. Gritsenko, J. Phys. Chem. A 101, 5383 (1997).
86. HF energies of occupied MOs are, however, good estimates of the respective ionization potentials, according to Koopman's theorem (Refs. 43-45, 84).
87. D. J. Tozer and N. C. Handy, J. Phys. Chem. A 102, 3162 (1998).
88. J. P. Perdew, K. Burke, and M. Ernzerhof, in Chemical Applications of Density Functional Theory, ACS Symposium Series 629, edited by B. B. Laird, R. B. Ross, and T. Ziegler (American Chemical Society, Washington, D.C., 1996), p. 453.
89. E. J. Baerends, O. V. Gritsenko, and R. van Leeuwen, in Chemical Applications of Density Functional Theory, ACS Symposium Series 629, edited by B. B. Laird, R. B. Ross, and T. Ziegler (American Chemical Society, Washington, D.C., 1996), p. 20.
90. C. Filippi and C. J. Umrigar, J. Chem. Phys. 100, 1290 (1994).
91. D. J. Tozer, V. E. Ingamells, and N. C. Handy, J. Chem. Phys. 105, 9200 (1996).
92. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, J. Chem. Phys. 104, 8535 (1996).
93. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Theor. Chem. Acc. 98, 16 (1997).
94. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
95. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Symp. 13, 225 (1979).
96. G. Schreckenbach (unpublished results, 1998).
97. L. A. Curtiss, K. Raghavachavi, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
98. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993).
99. L. A. Curtiss, K. Raghavachavi, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
100. A. D. Becke, J. Chem. Phys. 107, 8554 (1997).
101. C. J. Jameson and A. K. Jameson, Chem. Phys. Lett. 135, 254 (1987).