Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches

Journal of Chemical Physics

Volumn 126, Issue 21, 2007, Pages 44102-

  Xiao, Yunlong ^a   Liu, Wenjian ^a   Cheng, Lan ^a   Peng, Daoling ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

MAGNETIC FIELD EFFECTS; MATHEMATICAL TRANSFORMATIONS; NUMERICAL METHODS; PARAMAGNETISM; RELATIVITY; DIAMAGNETISM; KINETIC ENERGY; MAGNETIC PROPERTIES; MATRIX ALGEBRA;

DIRAC SPINORS; LINEAR RESPONSE THEORY (LRT); ORBITAL DECOMPOSITION; MATRIX FORMULATION; NUCLEAR MAGNETIC SHIELDING CONSTANTS; RELATIVISTIC THEORY;

MAGNETIC SHIELDING;

EID: 33847651699     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2736702     Document Type: Article

References (29)

1. For a complete document see in Calculation of NMR and EPR Parameters: Theory and Applications, edited by M. Kaupp, M. Bühl, and V. G. Malkin (Wiley-VCH, Weinheim, 2004).
2. W. Liu and D. Peng, J. Chem. Phys. JCPSA6 10.1063/1.2222365 125, 044102 (2006).
3. W. Kutzelnigg, J. Comput. Chem. JCCHDD 10.1002/(SICI)1096-987X(199909)20:12<1199::AID-JCC2>3.0.CO;2-8 20, 1199 (1999).
4. W. Kutzelnigg, Phys. Rev. A PLRAAN 10.1103/PhysRevA.67.032109 67, 032109 (2003).
5. W. Kutzelnigg, in Calculation of NMR and EPR Parameters: Theory and Applications, edited by M. Kaupp, M. Bühl, and V. G. Malkin (Wiley-VCH, Weinheim, 2004), p. 43.
6. G. A. Aucar, T. Saue, L. Visscher, and H. J. Aa. Jensen, J. Chem. Phys. JCPSA6 10.1063/1.479181 110, 6208 (1999).
7. R. E. Stanton and S. Havriliak, J. Chem. Phys. JCPSA6 10.1063/1.447865 81, 1910 (1984).
8. J. Vaara and P. Pyykkö, J. Chem. Phys. JCPSA6 10.1063/1.1545718 118, 2973 (2003)
9. J. Vaara (private communication).
10. L. Visscher, Adv. Quantum Chem. AQCHA9 10.1016/S0065-3276(05)48019-3 48, 369 (2005).
11. I. P. Grant and H. M. Quiney, Int. J. Quantum Chem. IJQCB2 10.1002/1097-461X(2000)80:3<283::AID-QUA2>3.0.CO;2-L 80, 283 (2000).
12. Y. Xiao, D. Peng, and W. Liu, J. Chem. Phys. JCPSA6 10.1063/1.2565724 126, 081101 (2007).
13. N. C. Pyper, Chem. Phys. Lett. CHPLBC 10.1016/0009-2614(83)80492-8 96, 204 (1983).
14. N. C. Pyper and Z. C. Zhang, Mol. Phys. MOPHAM 10.1080/00268978800100633 64, 933 (1988).
15. N. C. Pyper, Mol. Phys. MOPHAM 10.1080/002689799163776 97, 381 (1999).
16. R. Szmytkowski, Phys. Rev. A PLRAAN 10.1103/PhysRevA.65.032112 65, 032112 (2002).
17. W. Gordon, Z. Phys. ZEPYAA 10.1007/BF01327881 50, 630 (1928).
18. W. Kutzelnigg, Theor. Chim. Acta TCHAAM 10.1007/BF00528203 73, 173 (1988).
19. W. Liu, G. Hong, D. Dai, L. Li, and M. Dolg, Theor. Chem. Acc. TCACFW 10.1007/s002140050207 96, 75 (1997).
20. W. Liu, F. Wang, and L. Li, J. Theor. Comput. Chem. JTCCAC 10.1142/S0219633603000471 2, 257 (2003).
21. A. D. Becke, Phys. Rev. A PLRAAN 10.1103/PhysRevA.38.3098 38, 3098 (1988).
22. J. P. Perdew, Phys. Rev. B PRBMDO 10.1103/PhysRevB.33.8822 33, 8822 (1986).
23. L. Visscher and K. G. Dyall, At. Data Nucl. Data Tables ADNDAT 10.1006/adnd.1997.0751 67, 207 (1997).
24. See the website at http://www.emsl.pnl.gov/forms/basisform.html
25. K. G. Dyall, Theor. Chem. Acc. TCACFW 10.1007/s00214-002-0388-0 108, 335 (2002); see also the website at http://dirac.chem.sdu.dk/basisarchives/dyall/index.html
26. T. Tsuchiya, M. Abe, T. Nakajima, and K. Hirao, J. Chem. Phys. JCPSA6 10.1063/1.1390515 115, 4463 (2001).
27. D. Kolb, W. R. Johnson, and P. Shorer, Phys. Rev. A PLRAAN 10.1103/PhysRevA.26.19 26, 19 (1982).
28. M. M. Sternheim, Phys. Rev. PHRVAO 10.1103/PhysRev.128.676 128, 676 (1962).
29. W. Kutzelnigg (private communication).