Phosphorus NMR chemical shifts with self-interaction free, gradient-corrected DFT

Journal of Physical Chemistry A

Volumn 106, Issue 6, 2002, Pages 1088-1099

  Patchkovskii, Serguei ^a   Ziegler, Tom ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFTS; SELF-INTERACTION CORRECTIONS (SIC);

APPROXIMATION THEORY; EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; LAGRANGE MULTIPLIERS; MAGNETIC PROPERTIES; MOLECULES; NUCLEAR MAGNETIC RESONANCE; OPTIMIZATION; PHOSPHORUS; POTENTIAL ENERGY; RELATIVITY; TENSORS;

ELECTRON ENERGY LEVELS;

EID: 0037075459     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014184v     Document Type: Article

References (110)

1. Mason, J., Ed.; Multinuclear NMR; Plenum: New York, 1987.
2. Picard, F.; Paquet, M.J.; Levesque, J.; Belanger, A.; Auger, M. Biophys. J. 2000, 77, 888.
3. Richter, C.; Reif, B.; Griesinger, C.; Schwalbe, H. J. Am. Chem. Soc. 2000, 122, 12728.
4. Wu, Z.; Tjandra, N.; Bax, A. J. Am. Chem. Soc. 2001, 123, 3617.
5. Kutzelnigg, W.; Fleischer, U.; Schindler, M. NMR 1990, 23, 165.
6. Chesnut, D.B.; Byrd, E.F.C. Heteroatom Chem. 1996, 7, 307.
7. Kaupp, M. Chem. Ber. 1996, 129, 535.
8. Chesnut, D.B.; Quin, L.D. Heteroatom Chem. 1997, 8, 451.
9. Alkorta, I.; Elguero, J. Struct. Chem. 1998, 9, 187.
10. Dransfeld, A.; Chesnut, D.B. Chem. Phys. 1998, 234, 69.
11. Ruiz-Moralez, Y.; Ziegler, T. J. Phys. Chem. A 1998, 102, 3970.
12. Dransfeld, A.; Schleyer, P.v.R. Magn. Res. Chem. 1998, 36, S29.
13. Chesnut, D.B.; Quin, L.D. Heteroatom Chem. 1999, 10, 566.
14. Kaupp, M.; Aubauer, C.; Engelhardt, G.; Klapötke, T.M.; Malkina, O.L. J. Chem. Phys. 1999, 110, 3897.
15. Bühl, M.; Kaupp, M.; Malkina, O.L.; Malkin, V.G. J. Comput. Chem. 1999, 20, 91.
16. van Wüllen, C. Phys. Chem. Chem. Phys. 2000, 2, 2137.
17. Wosnick, J.H.; Morin, F.G.; Gilson, D.F.R. Can. J. Chem. 1998, 76, 1280.
18. Gauss, J. Chem. Phys. Lett. 1992, 191, 614.
19. Gauss, J. J. Chem. Phys. 1993, 99, 3629.
20. Kollwitz, M.; Gauss, J. Chem. Phys. Lett. 1996, 260, 639.
21. Cybulski, S.M.; Bishop, D.M. J. Chem. Phys. 1997, 106, 4082.
22. Gauss, J.; Stanton, J.F. J. Chem. Phys. 1995, 103, 3561.
23. Gauss, J.; Stanton, J.F. J. Chem. Phys. 1996, 104, 2574.
24. Christiansen, O.; Gauss, J.; Stanton, J.F. Chem. Phys. Lett. 1997, 266, 53.
25. Hansen, A.E.; Bouman, T.D. In Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J.A., Ed.; Kluwer: Dordrecht, The Netherlands, 1993; pp 117-140.
26. Kutzelnigg, W.; van Wüllen, C.; Fleischer, U.; Franke, R.; Mourik, T. v. In Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J.A., Ed.; Kluwer: Dordrecht, The Netherlands, 1993; pp 141-161.
27. van Wüllen, C.; Kutzelnigg, W. J. Chem. Phys. 1996, 104, 2330.
28. Malkin, V.G.; Malkina, O.L.; Salahub, D.R. Chem. Phys. Lett. 1993, 204, 80.
29. Malkin, V.G.; Malkina, O.L.; Casida, M.E.; Salahub, D.R. J. Am. Chem. Soc. 1994, 116, 5898.
30. Malkin, V.G.; Malkina, O.L.; Erikson, L.A.; Salahub, D.R. Theoretical and Computational Chemistry, Vol. 2; Seminario, J.M., Politzer, P., Eds.; Elsevier: Amsterdam, 1995.
31. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606.
32. Lee, A.M.; Handy, N.C.; Colwell, S.M. J. Chem. Phys. 1995, 103, 10095.
33. Cheeseman, J.R.; Tracks, G.W.; Keith, T.A.; Frisch, M.J. J. Chem. Phys. 1996, 104, 5497.
34. Rauhut, G.; Puyear, S.; Wolinski, K.; Pulay, P. J. Phys. Chem. 1996, 100, 6310.
35. Schreckenbach, G.; Ziegler, T. Int. J. Quantum Chem. 1997, 61, 899.
36. Wilson, P.J.; Amos, R.D.; Handy, N.C. Chem. Phys. Lett. 1999, 312, 475.
37. Helgaker, T.; Wilson, P.J.; Amos, R.D.; Handy, N.C. J. Chem. Phys. 2000, 113, 2983.
38. Malkin, V.G.; Malkina, O.L.; Salahub, D.R. Chem. Phys, Lett. 1993, 204, 87.
39. Olsson, L.; Cremer, D. J. Phys. Chem. 1996, 100, 16881.
40. Olsson, L.; Cremer, D. J. Chem. Phys. 1996, 105, 8995.
41. van Wüllen, C. J. Chem. Phys. 1995, 102, 2806.
42. Helgaker, T.; Watson, M.; Handy, N.C. J. Chem. Phys. 2000, 113, 9402.
43. Patchkovskii, S.; Autschbach, J.; Ziegler, T. J. Chem. Phys. 2001, 115, 26.
44. Garza, J.; Nichols, J.A.; Dixon, D.A. J. Chem. Phys. 2000, 112, 7880.
45. Perdew, J.P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
46. Whitehead, M.A. In Recent Advances in Density Functional Methods, Part II; Chong, D.P., Ed.; World Scientific: Singapore, 1997.
47. Goedecker, S.; Umrigar, C. J. Phys. Rev. A 1997, 55, 1765.
48. Sharp, R.T.; Horton, G.K. Phys. Rev. 1953, 90, 317.
49. Talman, J.D.; Shadwick, W.F. Phys. Rev. A 1970, 14, 36.
50. Krieger, J.B.; Li. Y.; Iafrate, G. J. Phys. Rev. A 1992, 45, 101.
51. Krieger, J.B.; Li, Y.; Iafrate, G. J. Phys. Rev. A 1992, 46, 5453.
52. Li, Y.; Krieger, J.B.; Iafrate, G. J. Phys. Rev. A 1993, 47, 165.
53. Engel, E.; Dreizler, R.M. J. Comput. Chem. 1999, 20, 31.
54. Pederson, M.R.; Heaton, R.A.; Lin, C.C. J. Chem. Phys. 1984, 80, 1972.
55. Pederson, M.R.; Heaton, R.A.; Lin, C.C. J. Chem. Phys. 1985, 82, 2688.
56. te Velde, G.; Bickelhaupt, F.M.; Baerends, E.J.; Fonseca Guerra, C.; van Gisbergen, S.J.A.; Snijders, J.G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
57. Ullrich, C.A.; Reinhard, P.-G.; Suraud, E. Phys. Rev. A 2000, 62, 053202.
58. Hirata, S.; Ivanov, S.; Grabowski, I.; Bartlett, R.J.; Burke, K.; Talman, J.D. J. Chem. Phys. 2001, 115, 1635.
59. Ivanov, S.; Bartlett, R.J. J. Chem. Phys. 2001, 114, 1952.
60. Ziegler, T. Chem. Rev. 1991, 91, 651.
61. Perdew, J.P.; Ernzerhof, M. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J.F., Vignale, G., Das. M.P., Eds.; Plenum: New York, 1998.
62. Salahub, D.R.; Castro, M.; Proynov, E.Y. In Relativistic and Electron Correlation Effects in Molecules and Solids; Malli, G.L., Ed.; Plenum: New York, 1994.
63. Poole, C.P., Jr. The Physics Handbook; Wiley: New York, 1998.
64. Baerends, E.J.; Ellis, D.E.; Ros, P. Chem. Phys. 1973, 2, 41.
65. 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., Eds.; STEF: Cagliari, 1995.
66. Garza, J.; Vargas, R.; Nichols, J.A.; Dixon, D.A. J. Chem. Phys. 2001, 114, 639.
67. Landau, L.D.; Lifshitz, E.M. Quantum Mechanics. Nonrelativistic Theory; Pergamon: Oxford, U.K., 1977.
68. Parr, R.G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1989.
69. ADF, version 2.3.3; Department of Theoretical Chemistry, Vrije Universiteit: Amsterdam; http://tc.chem.vu.nl/SCM.
70. te Velde, G.; Baerends, E.J. J. Comput. Chem. 1992, 9, 84.
71. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
72. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
73. Zhang, Y.; Yang, W. Phys. Rev. Lett. 1998, 80, 890.
74. Patchkovskii, S. Self-Consistent lmplementation of Perdew-BurkeErnzerhof and related GGAs in ADF. Technical Report; Department of Chemistry, University of Calgary: Calgary, 2000.
75. All standard ADF basis sets are available on the Internet at http://www.scm.com/Doc/atomicdata/.
76. Ziegler, T.; Tschinke, V.; Baerends, E.J.; Snijders, J.G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
77. Galy, J.; Enjalbert, R. J. Solid State Chem. 1982, 44, 1.
78. Kuchitsu, K., Ed.; Landolt-Börnstein, Group II: Molecules and Radicals; Springer: Berlin, 1995; Vols. 7, 15, 21, and 23.
79. Foster, J.M.; Boys, S.F. Rev. Mod. Phys. 1960, 32, 300.
80. Autschbach, J. Lokalisierte Molekülorbitale mit dem Amsterdam Density Functional Programm, Diplomarbeit; Universität Siegen: Siegen, 1996.
81. London, F. J. Phys. Rad. 1937, 8, 397.
82. Hameka, H.F. Mol. Phys. 1958, 1, 203.
83. Ditchfield, R. Mol. Phys. 1974, 27, 789.
84. Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71.
85. Patchkovskii, S.; Ziegler, T. to be published.
86. Vosko, S.H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
87. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
88. Perdew, J.P. Phys. Rev. B 1986, 33, 8822; 1986, 34, 7406.
89. Perdew, J.P. Phys. Rev. B 1986, 33, 8822; 1986, 34, 7406.
90. Helgaker, T.; Jaszunski, M.; Ruud, K. Chem. Rev. 1999, 99, 293.
91. Coriani, S.; Jaszuński, M.; Rizzo, A.; Ruud, K. Chem. Phys. Lett. 1998, 287, 677.
92. Rablen, P.R.; Pearlman, S.A.; Finkbiner, J. J. Phys. Chem. A 1999, 103, 7357.
93. Sundholm, D.; Gauss, J.; Schäfer, A. J. Chem. Phys. 1996, 105, 11051.
94. Chesnut, D.B. Chem. Phys. 1997, 214, 73.
95. Ruud, K.; Åstrand, P.-O.; Taylor, P.R. J. Am. Chem. Soc. 2000, 123, 4826.
96. Jameson, C.J.; de Dios, A.; Jameson, A.K. Chem. Phys. Lett. 1990, 167, 575.
97. Wolff, S.K.; Ziegler, T. J. Chem. Phys. 1998, 109, 895.
98. Vaara, J.; Malkina, O.L.; Stoll, H.; Malkin, V.G.; Kanpp, M. J. Chem. Phys. 2001, 114, 61.
99. Fukawa, S.; Hada, M.; Fuknda, R.; Tanaka, S.; Nakatsuji, H. J. Comput. Chem. 2001, 22, 528.
100. Zilm, K.W.; Webb, G.G.; Cowley, A.H.; Pakulski, M.; Orendt, A. J. Am. Chem. Soc. 1988, 110, 2032.
101. Pipek, J.; Mezey, P.G. J. Chem. Phys. 1989, 90, 4916.
102. Chang, C.; Pelissier, M.; Durand, M. Phys. Scr. 1986, 34, 394.
103. van Lenthe, E.; Baerends, E.J.; Snijders, J.G. J. Chem. Phys. 1993, 99, 4597.
104. Kreibich, T.; Gross, E.K.U.; Engel, E. Phys. Rev. A 1998, 57, 138.
105. Tattershall, B.W.; Kendall, N.L. Polyhedron 1994, 13, 1517.
106. Dillon, K.B.; Dillon, M.G.C.; Waddington, T.C. J. Inorg. Nucl. Chem. 1976, 38, 1149.
107. Jameson, C.J.; Jameson, A.K.; Burrell, P.M. J. Chem. Phys. 1980, 73, 6013.
108. Montana, A.J.; Zumbulyadis, N.; Dailey, B.P. J. Chem. Phys. 1976, 65, 4756.
109. Zumbulyadis, N.; Dailey, B.P. Mol. Phys. 1973; 26, 3.
110. Montana, A.J.; Zumbulyadis, N.; Dailey, B.P. J. Am. Chem. Soc. 1977, 99, 4290.