NMR shielding calculations across the periodic table: Diamagnetic uranium compounds. 1. Methods and issues

Journal of Physical Chemistry A

Volumn 104, Issue 35, 2000, Pages 8244-8255

  Schreckenbach, Georg ^a,d   Wolff, Stephen K ^b   Ziegler, Tom ^c  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c UNIVERSITY OF CALGARY   (Canada)

^d DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACTINIDES; APPROXIMATION THEORY; COMPUTATIONAL METHODS; DIAMAGNETISM; MAGNETIC SHIELDING; NUCLEAR MAGNETIC RESONANCE;

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY (DFT); EFFECTIVE CORE POTENTIALS (ECP); PAULI METHOD; ZEROTH ORDER REGULAR APPROXIMATION (ZORA) METHOD;

URANIUM COMPOUNDS;

EID: 0034274685     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001143a     Document Type: Article

References (104)

1. Grant, D. M., Harris, R. K., Eds. Encyclopedia of Nuclear Magnetic Resonance; John Wiley & Sons: New York, 1996.
2. Chesnut, D. B. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: New York, 1989; Vol. 21, p 51.
3. Chesnut, D. B. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: New York, 1994; Vol. 29, p 71.
4. Chesnut, D. B. In Reviews in Computational Chemistry; Libkowitz, K. B., Boyd, D. B., Ed.; Verlag Chemie: New York, 1996; Vol. 8, p 245.
5. Gauss, J. Ber. Bunsen-Ges. Phys. Chem. 1996, 99, 1001.
6. Helgaker, T.; Jaszunski, M.; Ruud, K. Chem. Rev. 1999, 99, 293.
7. Kaupp, M.; Malkina, O. L.; Malkin, V. G. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Scheiner, P. R., Ed.; John Wiley and Sons: New York, 1998; Vol. 3; p 1857.
8. Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71.
9. Bühl, M.; Kaupp, M.; Malkin, V. G.; Malkina, O. L. J. Comput. Chem. 1999, 20, 91.
10. Schreckenbach, G. J. Am. Chem. Soc. 2000. Submitted for publication.
11. Hohenberg, P.; Kohn, W. Phys. Reu. 1964, 136, B864.
12. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, AI 133.
13. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
14. Ziegler, T. Chem. Rev. 1991, 91, 651.
15. Ziegler, T. Can. J. Chem. 1995, 73, 743.
16. 2- (Pauli spin-orbit) is wrong due to a typographical error.
17. Schreckenbach, G.; Wolff, S. K.; Ziegler, T. In Modelling NMR Chemical Shifts: Gaining Insight into Structure and Environment; Facelli, J. C, de Dios, A., Ed.; ACS Symposium Series 732; American Chemical Society: Washington, DC, 1999; p 101.
18. Schreckenbach, G.; Ziegler, T. Int. J. Quantum Chem. 1997, 61, 899.
19. Wolff, S. K.; Ziegler, T. J. Chem. Phys. 1998, 709, 895.
20. Wolff, S. K.; Ziegler, T.; van Lenthe, E.; Baerends, E. J. J. Chem. Phys. 1999, 110, 7689.
21. Boerrigter, P. M.; Baerends, E. J.; Snijders, J. G. Chem. Phys. 1988, 122, 357.
22. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
23. Chang, C.; Pellisier, M.; Durand, P. Phys. Scr. 1986, 34, 394.
24. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
25. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
26. van Lenthe, E.; van Leeuwen, R.; Baerends, E. J. Int. J. Quantum Chem. 1996, 57, 281.
27. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606.
28. Schreckenbach, G.; Ziegler, T. Int. J. Quantum Chem. 1996, 60, 753.
29. Schreckenbach, G.; Dickson, R. M.; Ruiz-Morales, Y.; Ziegler, T. In Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Ed.; ACS Symposium Series 629; American Chemical Society: Washington, DC, 1996; p 328.
30. Schreckenbach, G. Ph.D. Thesis, University of Calgary, Calgary, Alberta, Canada, 1996.
31. Pyykkö, P. Chem. Rev. 1988, 88, 563.
32. Pauli, W. Z Phys. 1927, 43, 601.
33. Faradzel, A.; Smith, V. H., Jr. Int. J. Quantum Chem. 1986, 29, 311.
34. Kutzelnigg, W. Z Phys. D 1990, 15, 27.
35. van Lenthe, E.; Ehlers, A.; Baerends, E. J. J. Chem. Phys. 1999, 110, 8943.
36. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 235, 382.
37. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 1851.
38. 2,3 has not been addressed. Typically, the resulting strong gauge dependence of the calculated NMR shieldings has been reduced by choosing highly symmetric molecules only. Furthermore, the CHF approach means that the important correlation effects have not been addressed in these studies.
39. Nakatsuji, H. In Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J. A., Ed.; NATO ASI C386; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993; p 263.
40. Nakatsuji, H.; Nakajima, T.; Hada, M.; Takashima, H.; Tanaka, S. Chem. Phys. Lett. 1995, 247, 418.
41. Hada, M.; Kaneko, H.; Nakatsuji, H. Chem. Phys. Lett. 1996, 267, 7.
42. Nakatsuji, H.; Hu, Z. M.; Nakajima, T. Chem. Phys. Lett. 1997, 275, 429.
43. London, F. J. Phys. Radium 1937, 8, 397.
44. Ditchfield, R. Mol. Phys. 1974, 27, 789.
45. Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 772, 8251.
46. Ruud, K.; Helgaker, T.; Bak, K. L.; Jørgensen, P.; Jensen, H. J. A. J. Chem. Phys. 1993, 99, 3847.
47. Ruud, K.; Helgaker, T.; Kobayashi, R.; Jørgensen, P.; Bak, K. L.; Jensen, H. J. A. J. Chem. Phys. 1994, 700, 8178.
48. Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497.
49. Chan, J. C. C.; Au-Yeung, S. C. F. J. Mol. Struct. (THEOCHEM) 1997, 393, 93.
50. Schreckenbach, G.; Ruiz-Morales, Y.; Ziegler, T. J. Chem. Phys. 1996, 104, 8605.
51. Jameson, C. J. Chem. Rev. 1991, 97, 1375.
52. Jameson, C. J. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M., Harris, R. K., Ed.; John Wiley and Sons: New York, 1996; p 1273.
53. Engel, E.; Dreizier, R. M. Top. Curr. Chem. 1996, 181, 1.
54. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
55. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
56. Perdew, J. Phys. Rev. B 1986, 33, 8822.
57. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
58. Perdew, J.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
59. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
60. Becke, A. D. In Modem Electronic Structure Theory, Part II; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1022.
61. Bühl, M. Chem. Phys. Lett. 1997, 267, 251.
62. Kaupp, M.; Malkina, O. L.; Malkin, V. G. J. Chem. Phys. 1997, 700, 9201.
63. Mayer, M.; Häberlen, O. D.; Rösch, N. Phys. Rev. A 1996, 54, 4775.
64. Rajagopal, A. K.; Callaway, J. Phys. Rev. B 1973, 7, 1912.
65. Rajagopal, A. K. J. Phys. C 1978, 11, L943.
66. Lee, A. M.; Handy, N. C.; Colwell, S. M. J. Chem. Phys. 1995, 103, 10095.
67. 22 We will follow this procedure throughout.
68. 6+ ion has been chosen because it is a closed shell system. In this way, SCF convergence problems as well as issues related to the occupation of the various valence shells are avoided. Results for a neutral U atom are, of course, very similar.
69. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
70. Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52.
71. Baerends, E. J. Ph.D. Thesis, Vrije Universiteit, Amsterdam, The Netherlands, 1973.
72. te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
73. Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques in Computational Chemistry METECC-95; Clementi, E., Corongiu, C., Ed.; STEP: Cagliari, Italy, 1995; p 305.
74. Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
75. Baerends, E. J.; Bërces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Koostra, F.; van Lenthe, E.; Osinga, V. P.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swerhone, D.; te Velde, G.; Vemooijs, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T. ADF1999; Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands, 1999.
76. Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87.
77. Note that, for Pauli (QR) calculations, nonrelativistic basis sets have to be employed whereas in ZORA calculations, specially optimized ZORA basis sets have to be applied. In other words, Pauli and ZORA calculations do not use basis sets with the exactly same exponents. See, e.g., ref 35 for a discussion of this point.
78. Krijn, J.; Baerends, E. J. Fit Functions in the HFS Method; Department of Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands: 1984 (internal report (in Dutch)).
79. Hay, P. J.; Martin, R. L. J. Chem. Phys. 1998, 709, 3875.
80. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J; A. Gaussian 98, Revision A.1; Gaussian, Inc.: Pittsburgh, PA 1998.
81. Hehre, W. J.; Radom, L.; Schleyer, P. R. v.; Pople, J. A. Ab Initia Molecular Orbital Theory; John Wiley & Sons: New York, 1986.
82. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
83. Schreckenbach, G.; Hay, P. J.; Martin, R. L. Inorg. Chem. 1998, 37, 4442.
84. Schreckenbach, G.; Hay, P. J.; Martin, R. L. J. Comput. Chem. 1999, 20, 70.
85. Schreckenbach, G. Inorg. Chem. 2000, 39, 1265.
86. Vergamini J. Chem. Soc., Chem. Commun. 1979, 54.
87. Zeer, E. P.; Falaleev, O. V.; Zobov, V. E. Chem. Phys. Lett. 1983, 100, 24.
88. Kaupp, M.; Malkina, O. L.; Malkin, V. G.; Pyykkö, P. Chem. Eur. J. 1998, 4, 118.
89. Pepper, M.; Bürsten, B. E. Chem. Rev. 1991, 91, 719.
90. Seppelt, K.; Bartlett, N. Z Anorg. Allg. Chem. 1977, 436, 122.
91. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898.
92. Rodriguez-Fortea, A.; Alemany, P.; Ziegler, T. J. Phys. Chem. A 1999, 103, 8288.
93. Bouten, R.; Baerends, E. J.; van Lenthe, E.; Visscher, L.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. A 2000, 104, 5600.
94. Downs, A. J.; Gardner, C. J. J. Chem. Soc., Dalton Trans. 1984, 2127.
95. Cuellar, E.; A.; Marks, T. J. Inorg. Chem. 1981, 20, 2129.
96. Wolff, S. K. 1999. Unpublished results.
97. Le Bail, H.; Chachaty, C.; Rigny, P.; Bougon, R. J. Phys. Lett. 1983, 44, 1017.
98. Schreckenbach, G. ~J. Chem. Phys. 1999, 110, 11936.
99. Beagley, B.; Monaghan, J. J.; Hewitt, T. G. J. Mol. Struct. 1971, 8, 401.
100. Adamo, C.; Barone, V. Chem. Phys. Lett. 1998, 298, 113.
101. Spencer, S.; Gagliardi, L.; Handy, N. C.; loannou, A. G.; Skylaris, C.-K.; Willets, A.; Simper, A. M. J. Phys. Chem. A 1999, 103. 1831.
102. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
103. Kurth, S.; Perdew, J. P.; Blaha, P. Int. J. Quantum Chem. 1999, 75, 889.
104. Van Voorhis, T.; Scuseria, G. E. J. Chem. Phys. 1998, 709, 400.