Exact two-component relativistic theory for NMR parameters: General formulation and pilot application

Journal of Chemical Physics

Volumn 137, Issue 17, 2012, Pages

  Sun, Qiming ^a   Xiao, Yunlong ^a   Liu, Wenjian ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

FIRST-ORDER COUPLING; KINETIC BALANCE; KOHN SHAM EQUATIONS; MAGNETIC BALANCE; OPERATOR LEVELS; PILOT APPLICATIONS; RELATIVISTIC THEORY; SALIENT FEATURES; SPIN MAGNETIZATION; TWO-COMPONENT; TWO-ELECTRON INTEGRALS;

PHYSICAL CHEMISTRY; PHYSICS;

PARAMAGNETISM;

EID: 84868678253     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4764042     Document Type: Article

References (83)

1. J. Autschbach, J. Chem. Phys. 136, 150902 (2012). 10.1063/1.3702628
2. G. A. Aucar, R. H. Romero, and A. F. Maldonado, Int. Rev. Phys. Chem. 29, 1 (2010). 10.1080/01442350903432865
3. Y. Xiao, Q. Sun, and W. Liu, Theor. Chem. Acc. 131, 1080 (2012). 10.1007/s00214-011-1080-z
4. J. Autschbach and S. Zheng, Annu. Rep. NMR Spectrosc. 67, 1 (2009). 10.1016/S0066-4103(09)06701-5
5. C. Ballard, M. Hada, H. Kaneko, and H. Nakatsuji, Chem. Phys. Lett. 254, 170 (1996). 10.1016/0009-2614(96)00266-7
6. H. Fukui, T. Baba, and H. Inomata, J. Chem. Phys. 105, 3175 (1996). 10.1063/1.472165
7. P. Manninen, P. Lantto, J. Vaara, and K. Ruud, J. Chem. Phys. 119, 2623 (2003). 10.1063/1.1586912
8. P. G. Roura, J. I. Melo, M. C. Ruiz de Azúa, and C. G. Giribet, J. Chem. Phys. 125, 064107 (2006). 10.1063/1.2244572
9. S. K. Wolff, T. Ziegler, E. van Lenthe, and E. J. Baerends, J. Chem. Phys. 110, 7689 (1999). 10.1063/1.478680
10. H. Fukui and T. Baba, J. Chem. Phys. 117, 7836 (2002). 10.1063/1.1510118
11. M. Filatov and D. Cremer, J. Chem. Phys. 120, 11407 (2004). 10.1063/1.1752876
12. H. Fukui and T. Baba, J. Chem. Phys. 108, 3854 (1998). 10.1063/1.475788
13. R. Fukuda, M. Hada, and H. Nakatsuji, J. Chem. Phys. 118, 1015 (2003). 10.1063/1.1528933
14. J. I. Melo, M. C. Ruiz de Azúa, J. E. Peralia, and G. Scuseria, J. Chem. Phys. 123, 204112 (2005). 10.1063/1.2133730
15. A. Wolf and M. Reiher, J. Chem. Phys. 124, 064102 (2006). 10.1063/1.2161179
16. S. Hamaya, H. Maeda, M. Funaki, and H. Fukui, J. Chem. Phys. 129, 224103 (2008). 10.1063/1.3028047
17. K. G. Dyall, J. Chem. Phys. 106, 9618 (1997). 10.1063/1.473860
18. J. Autschbach, in Calculation of NMR and EPR Parameters: Theory and Applications, edited by, M. Kaupp, M. Bühl, and, V. G. Malkin, (Wiley-VCH, 2004), p. 227.
19. L. Cheng, Y. Xiao, and W. Liu, J. Chem. Phys. 131, 244113 (2009). 10.1063/1.3283036
20. W. Liu, Mol. Phys. 108, 1679 (2010). 10.1080/00268971003781571
21. T. Saue, ChemPhysChem 12, 3077 (2011). 10.1002/cphc.201100682
22. D. Peng and M. Reiher, Theor. Chem. Acc. 131, 1081 (2012). 10.1007/s00214-011-1081-y
23. S. Luber, I. Malkin Ondík, and M. Reiher, Chem. Phys. 356, 205 (2009). 10.1016/j.chemphys.2008.10.021
24. K. Kudo and H. Fukui, J. Chem. Phys. 123, 114102 (2005); 10.1063/1.2032408
25. K. Kudo and H. Fukui, J. Chem. Phys. 124, 209901(E) (2006). 10.1063/1.2199527
26. Y. Ootani, H. Maeda, and H. Fukui, J. Chem. Phys. 127, 084117 (2007). 10.1063/1.2759199
27. J. Seino and M. Hada, J. Chem. Phys. 132, 174105 (2010). 10.1063/1.3413529
28. Q. Sun, W. Liu, Y. Xiao, and L. Cheng, J. Chem. Phys. 131, 081101 (2009). 10.1063/1.3216471
29. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974). 10.1016/0003-4916(74)90333-9
30. B. A. Hess, Phys. Rev. A 32, 756 (1985). 10.1103/PhysRevA.32.756
31. B. A. Hess, Phys. Rev. A 33, 3742 (1986). 10.1103/PhysRevA.33.3742
32. M. Barysz, A. J. Sadlej, and J. G. Snijders, Int. J. Quantum Chem. 65, 225 (1997). 10.1002/(SICI)1097-461X(1997)65:3〈225::AID-QUA4〉3.0.CO;2-Y
33. M. Barysz and A. J. Sadlej, J. Chem. Phys. 116, 2696 (2002). 10.1063/1.1436462
34. W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005). 10.1063/1.2137315
35. W. Liu and D. Peng, J. Chem. Phys. 131, 031104 (2009). 10.1063/1.3159445
36. W. Liu, Phys. Chem. Chem. Phys. 14, 35 (2012). 10.1039/c1cp21718f
37. W. Kutzelnigg, Chem. Phys. 395, 16 (2012). 10.1016/j.chemphys.2011.06.001
38. Y. Xiao, D. Peng, and W. Liu, J. Chem. Phys. 126, 081101 (2007). 10.1063/1.2565724
39. W. Kutzelnigg and W. Liu, J. Chem. Phys. 131, 044129 (2009). 10.1063/1.3185400
40. G. A. Aucar, T. Saue, L. Visscher, and H. J. A. Jensen, J. Chem. Phys. 110, 6208 (1999). 10.1063/1.479181
41. W. Kutzelnigg, J. Comput. Chem. 20, 1199 (1999). 10.1002/(SICI)1096- 987X(199909)20:12〈1199::AID-JCC2〉3.0.CO;2-8
42. W. Kutzelnigg, in Calculation of NMR and EPR Parameters: Theory and Applications, edited by, M. Kaupp, M. Bühl, and, V. G. Malkin, (Wiley-VCH, 2004), p. 43.
43. Y. Xiao, W. Liu, L. Cheng, and D. Peng, J. Chem. Phys. 126, 214101 (2007). 10.1063/1.2736702
44. L. Cheng, Y. Xiao, and W. Liu, J. Chem. Phys. 130, 144102 (2009); 10.1063/1.3110602
45. L. Cheng, Y. Xiao, and W. Liu, J. Chem. Phys. 131, 019902(E) (2009). 10.1063/1.3171932
46. F. London, J. Phys. Radium 8, 397 (1937). 10.1051/jphysrad: 01937008010039700
47. R. Ditchfield, J. Chem. Phys. 56, 5688 (1972). 10.1063/1.1677088
48. R. Ditchfield, Mol. Phys. 27, 789 (1974). 10.1080/00268977400100711
49. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990). 10.1021/ja00179a005
50. S. Komorovsky, M. Repisky, O. L. Malkina, and V. G. Malkin, J. Chem. Phys. 132, 154101 (2010). 10.1063/1.3359849
51. M. Olejniczak, R. Bast, T. Saue, and M. Pecul, J. Chem. Phys. 123, 014108 (2012). 10.1063/1.3671390
52. S. Komorovskó, M. Repiskó, O. L. Malkina, I. M. O. Vladimir, G. Malkin, and M. Kaupp, J. Chem. Phys. 128, 104101 (2008). 10.1063/1.2837472
53. R. E. Stanton and S. Havriliak, J. Chem. Phys. 81, 1910 (1984). 10.1063/1.447865
54. Q. Sun, W. Liu, and W. Kutzelnigg, Theor. Chem. Acc. 129, 423 (2011). 10.1007/s00214-010-0876-6
55. V. M. Shabaev, I. I. Tupitsyn, V. A. Yerokhin, G. Plunien, and G. Soff, Phys. Rev. Lett. 93, 130405 (2004). 10.1103/PhysRevLett.93.130405
56. W. Liu and W. Kutzelnigg, J. Chem. Phys. 126, 114107 (2007). 10.1063/1.2710258
57. W. Liu and D. Peng, J. Chem. Phys. 125, 044102 (2006); 10.1063/1.2222365
58. W. Liu and D. Peng, J. Chem. Phys. 125, 149901(E) (2006). 10.1063/1.2348637
59. D. Peng, W. Liu, Y. Xiao, and L. Cheng, J. Chem. Phys. 127, 104106 (2007). 10.1063/1.2772856
60. F. Wang and W. Liu, J. Chin. Chem. Soc. (Taipei) 50, 597 (2003).
61. T. Saue and H. J. Aa. Jensen, J. Chem. Phys. 118, 522 (2003). 10.1063/1.1522407
62. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Symp. 13, 225 (1979).
63. L. Foldy and S. Wouthuysen, Phys. Rev. 78, 29 (1950). 10.1103/PhysRev.78.29
64. V. Kellö and A. J. Sadlej, Int. J. Quantum Chem. 68, 159 (1998). 10.1002/(SICI)1097-461X(1998)68:3〈159::AID-QUA3〉3.0.CO;2-U
65. G. Pestka and A. J. Sadlej, J. Mol. Struct.: THEOCHEM 592, 7 (2002). 10.1016/S0166-1280(02)00221-X
66. W. Liu, G. Hong, D. Dai, L. Li, and M. Dolg, Theor. Chem. Acc. 96, 75 (1997). 10.1007/s002140050207
67. W. Liu, F. Wang, and L. Li, J. Theor. Comput. Chem. 2, 257 (2003). 10.1142/S0219633603000471
68. W. Liu, F. Wang, and L. Li, in Recent Advances in Relativistic Molecular Theory, Recent Advances in Computational Chemistry Vol. 5, edited by, K. Hirao, and, Y. Ishikawa, (World Scientific, Singapore, 2004), p. 257.
69. W. Liu, F. Wang, and L. Li, in Encyclopedia of Computational Chemistry (online edition), edited by, P. von Ragué Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, 2004).
70. W. Liu, Prog. Chem. 19, 833 (2007).
71. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986). 10.1103/PhysRevB.33.8800
72. J. P. Perdew, Phys. Rev. B 33, 8822 (1986). 10.1103/PhysRevB.33.8822
73. H. S. Vosko, L. Wilk, and N. Nusair, Can. J. Phys. 99, 1200 (1980).
74. K. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
75. E. J. Baran, Z. Naturforsch. 58A, 36 (2003).
76. W. Kutzelnigg, U. Fleischer, and M. Schindler, NMR Basic Principles and Progress (Springer-Verlag, Berlin, 1990), Vol. 23.
77. K. Faegri Jr., Theor. Chem. Acc. 105, 252 (2001). 10.1007/s002140000209
78. K. G. Dyall, Theor. Chem. Acc. 108, 335 (2002). 10.1007/s00214-002-0388-0
79. H. Eschrig and V. D. P. Servedio, J. Comput. Chem. 20, 23 (1999). 10.1002/(SICI)1096-987X(19990115)20:1〈23::AID-JCC5〉3.0.CO;2-N
80. J. Gao, W. Liu, B. Song, and C. Liu, J. Chem. Phys. 121, 6658 (2004). 10.1063/1.1788655
81. J. Gao, W. Zou, W. Liu, Y. Xiao, D. Peng, B. Song, and C. Liu, J. Chem. Phys. 123, 054102 (2005). 10.1063/1.1940609
82. D. Peng, W. Zou, and W. Liu, J. Chem. Phys. 123, 144101 (2005). 10.1063/1.2047554
83. C. van Wüllen, J. Comput. Chem. 23, 779 (2002). 10.1002/jcc.10043