Spin-orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?

Chemical Physics Letters

Volumn 296, Issue 1-2, 1998, Pages 93-104

  Malkina, O L ^a   Schimmelpfennig, B ^b   Kaupp, M ^c   Hess, B A ^d   Chandra, P ^e   Wahlgren, U ^b   Malkin, V G ^a  

^a INSTITUTE OF CHEMISTRY   (Slovakia)

^b STOCKHOLM UNIVERSITY   (Sweden)

^c MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^d UNIVERSITY OF BONN   (Germany)

^e BANARAS HINDU UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002689474     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)00998-1     Document Type: Article

References (33)

1. M. Kaupp, O.L. Malkina, V.G. Malkin, in: P. v. R. Schleyer (Ed.), Encyclopedia of Computational Chemistry, Wiley-Interscience, New York, 1998.
2. Malkin V.G., Malkina O.L., Salahub D.R. Chem. Phys. Lett. 261:1996;335.
3. Kaupp M., Malkina O.L., Malkin V.G. Chem. Phys. Lett. 265:1997;55.
4. C.C. Ballard, M. Hada, H. Kaneko, H. Nakatsuji, Chem. Phys. Lett. 254 (1996) 170, and references cited therein.
5. H. Kaneko, M. Hada, H. Nakatsuji, Chem. Phys. Lett. 261 (1996) 1, and references cited therein.
6. Kaupp M., Malkina O.L., Malkin V.G., Pyykkö P. Chem. Eur. J. 4:1998;118.
7. Kaupp M., Malkina O.L. J. Chem. Phys. 108:1998;3648.
8. P. Pyykkö, A. Görling, N. Rösch, Mol. Phys. 61 (1987) 195, and references cited therein.
9. Hess B.A., Marian C.M., Wahlgren U., Gropen O. Chem. Phys. Lett. 251:1996;365.
10. V.G. Malkin, O.L. Malkina, D.R. Salahub, Chem. Phys. Lett. 204 (1993) 80, 87.
11. Malkin V.G., Malkina O.L., Casida M.E., Salahub D.R. J. Am. Chem. Soc. 116:1994;5898.
12. V.G. Malkin, O.L. Malkina, L.A. Eriksson, D.R. Salahub, in: J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computational Chemistry, vol. 2, Elsevier, Amsterdam, 1995.
13. Marian C.M., Wahlgren U. Chem. Phys. Lett. 51:1996;357.
14. deMon program: D.R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant, J. Ushio, in: J. Labanowski, J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991, p. 77.
15. Perdew J.P., Wang Y. Phys. Rev. B. 33:1986;8800.
16. Perdew J.P. Phys. Rev. B. 33:1986;8822.
17. Perdew J.P., Wang Y. Phys. Rev. B. 45:1992;13244.
18. W. Kutzelnigg, U. Fleischer, M. Schindler, in: NMR-Basic Principles and Progress, vol. 23, Springer, Heidelberg, 1990, p. 165ff.
19. H.J. Partridge, K. Faegri, Theor. Chim. Acta. 82 (1992) 207, and further references cited therein.
20. Landolt-Börnstein, Numerical Data and Functional Relationships in Sciences and Technology, vols. 7, 15, 21, 23, Structure Data of Free Polyatomic Molecules, Springer, Berlin 1979, 1987, 1992, 1995.
21. Bergner A., Dolg M., Küchle W., Stoll H., Preuss H. Mol. Phys. 80:1993;1431.
22. M. Kaupp, P. v. R. Schleyer, H. Stoll, H. Preuss, J. Am. Chem. Soc. 113 (1991) 6012.
23. T.H. Dunning, P.J. Hay, in: H.F. Schaefer III (Ed.), Methods of Electronic Structure Theory, Modern Theoretical Chemistry, vol. 3, Plenum Press, New York, 1977.
24. H.A. Bethe, E.E. Salpeter, in: Quantum Mechanics of One- and Two-Electron Atoms, Springer, Berlin, 1957.
25. P. Chandra, R.J. Buenker, J. Chem. Phys. 70 (1983) 358, 366.
26. B.A. Hess, C.M. Marian, S.D. Peyerimhoff, in: D. Yarkony (Ed.), Modern Electronic Structure Theory, Part I, World Scientific, Singapore, 1995, pp. 152ff.
27. D.B. Chesnut, K.D. Moore, J. Comp. Chem. 10 (1989) 648 and references cited therein.
28. H. Huber, J. Chem. Phys. 83 (1985) 4591.
29. Vaara J., Ruud K., Vahtras O., Ågren H., Jokisaari J. J. Chem. Phys. 109:1998;1212.
30. Sundholm D., Gauss J., Schäfer A. J. Chem. Phys. 105:1996;11051.
31. Schneider W.G., Bernstein H.J., Pople J.A. J. Chem. Phys. 28:1958;601.
32. W.T. Raynes, in: Nuclear Magnetic Resonance, Specialist Periodical Report, vol. 7, Royal Society of Chemistry, 1978.
33. H.-O. Kalinowski, S. Berger, S. Braun, Carbon-13 NMR Spectroscopy, Wiley, Chichester, 1988.