Relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions

Journal of Chemical Physics

Volumn 125, Issue 16, 2006, Pages

  Ootani, Y ^a   Yamaguti, H ^a   Maeda, H ^a   Fukui, H ^a  

^a KITAMI INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ELECTRIC CHARGE; NUCLEAR PROPERTIES; RELATIVITY; TENSORS;

COMPUTATIONAL LOADS; SHIELDING TENSORS; SPIN ORBITS;

MAGNETIC SHIELDING;

EID: 33750472335     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2361292     Document Type: Article

References (24)

1. Y. Nomura, Y. Takeuchi, and N. Nakagawa, Tetrahedron Lett. 8, 639 (1969).
2. I. Morishima, K. Endo, and T. Yonezawa, J. Chem. Phys. 59, 3356 (1973).
3. P. Pyykkö, E. Pajanne, and M. Inokuti, Int. J. Quantum Chem. 7, 785 (1973).
4. V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 261, 335 (1996).
5. J. Vaara, K. Ruud, O. Vahtras, H. Ågren, and J. Jokisaari, J. Chem. Phys. 109, 1212 (1998).
6. J. Vaara, K. Ruud, and O. Vahtras, J. Chem. Phys. 111, 2900 (1999).
7. J. Vaara, O. L. Malkina, H. Stoll, V. G. Malkin, and M. Kaupp, J. Chem. Phys. 114, 61 (2001).
8. Y. Ishikawa, T. Nakajima, M. Hada, and H. Nakatsuji, Chem. Phys. Lett. 283, 119 (1998).
9. H. M. Quiney, H. Skaane, and I. P. Grant, Chem. Phys. Lett. 290, 473 (1998).
10. L. Visscher, T. Enevoldsen, T. Saue, H. J. Aa. Jensen, and J. Oddershede, J. Comput. Chem. 20, 1262 (1999).
11. P. Manninen, K. Ruud, P. Lantto, and J. Vaara, J. Chem. Phys. 122, 114107 (2005).
12. G. A. Aucar, T. Saue, L. Visscher, and H. J. Aa. Jensen, J. Chem. Phys. 110, 6208 (1999).
13. W. Kutzelnigg, Phys. Rev. A 67, 032109 (2003).
14. S. S. Gomez, A. Maldonado, and G. A. Aucar, J. Chem. Phys. 123, 214108 (2005).
15. K. Kudo, H. Maeda, T. Kawakubo, Y. Ootani, M. Funaki, and H. Fukui, J. Chem. Phys. 124, 224106 (2006).
16. K. G. Dyall, J. Chem. Phys. 106, 9618 (1997).
17. K. G. Dyall, J. Chem. Phys. 109, 4201 (1998).
18. M. Filatov and D. Cremer, J. Chem. Phys. 122, 064104 (2005).
19. K. Kudo and H. Fukui, J. Chem. Phys. 0021-9606 10.1063/1.2032408 123, 114102 (2005); K. Kudo and H. Fukui, J. Chem. Phys. 124, 209901 (E) (2006).
20. K. Kudo and H. Fukui, J. Chem. Phys. 0021-9606 10.1063/1.2032408 123, 114102 (2005); K. Kudo and H. Fukui, J. Chem. Phys. 124, 209901 (E) (2006).
21. R. Fukuda, M. Hada, and H. Nakatsuji, J. Chem. Phys. 118, 1027 (2003).
22. C. van Wüllen and C. Michauk, J. Chem. Phys. 123, 204113 (2005).
23. Tables of Interatomic Distances and Configuration in Molecules and Ions, Supplement (The Chemical Society, London, 1965).
24. H. Nakatsuji, H. Takashima, and M. Hada, Chem. Phys. Lett. 233, 95 (1995).