Cu63 and Au197 nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 76, Issue 3, 2007, Pages

  Thierfelder, Christian ^a   Schwerdtfeger, Peter ^a   Saue, Trond ^b  

^a MASSEY UNIVERSITY   (New Zealand)

^b UNIVERSITÉ LOUIS PASTEUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD EFFECTS; TRANSITION METAL COMPOUNDS; WAVE FUNCTIONS;

NUCLEAR QUADRUPOLE MOMENTS; SHORT-RANGE DENSITY;

METHOD OF MOMENTS;

EID: 34748841978     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.76.034502     Document Type: Article

References (49)

1. J. P. Perdew and S. Kurth, A Primer in Density Functional Theory, edited by, C. Fiolhais, F. Nogueria, and, M. Marques, Vol. 620 of Lecture Notes in Physics (Springer, Berlin, 2003).
2. S. Kristyán and P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(94)01027-7 229, 175 (1994).
3. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4153 80, 4153 (1998).
4. J. Tao and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1862242 122, 114102 (2005).
5. J. A. Alonso and A. Mañanes, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0079-3 117, 467 (2007).
6. M. Cococcioni and S. de Gironcoli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035105 71, 035105 (2005).
7. J. N. Harvey, in Structure and Bonding, edited by, N. Kaltsoyannis, and, J. E. McGrady, (Springer, Heidelberg, 2004), p. 151.
8. A. Hermann, B. Vest, and P. Schwerdtfeger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.224402 74, 224402 (2006).
9. Y. Nakao, K. Hirao, and T. Taketsugu, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1362323 114, 7935 (2001).
10. S. Patchkovskii and T. Ziegler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1468640 116, 7806 (2002).
11. J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2721532 126, 154105 (2007).
12. Z.-L. Cai, M. J. Crossley, J. R. Reimers, R. Kobayashi, and R. D. Amos, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp063376t 110, 15624 (2006).
13. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1688752 120, 8425 (2004).
14. P. Schwerdtfeger, M. Pernpointner, and J. K. Laerdahl, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479620 111, 3357 (1999).
15. E. van Lenthe and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481433 112, 8279 (2000).
16. P. Schwerdtfeger, M. Pernpointner, and W. Nazarewicz, 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. 279.
17. P. Blaha, K. Schwarz, and P. Nova, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20310 101, 550 (2005).
18. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011 393, 51 (2004).
19. H. Sekino, Y. Maeda, M. Kamiya, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2428291 126, 014107 (2007).
20. P. Schwerdtfeger, in Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters, edited by, G. Maroulis, (IOS Press, Amsterdam, 2006), p. 1.
21. G. Martínez-Pinedo, P. Schwerdtfeger, E. Caurier, K. Langanke, W. Nazarewicz, and T. Söhnel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.062701 87, 062701 (2001).
22. P. Schwerdtfeger, T. Söhnel, M. Pernpointner, J. K. Laerdahl, and F. E. Wagner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1398095 115, 5913 (2001).
23. R. Bast and P. Schwerdtfeger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1597674 119, 5988 (2003).
24. E. Goll, H. Stoll, C. Thierfelder, and P. Schwerdtfeger, Phys. Rev. A PLRAAN 1050-2947 (to be published).
25. M. J. G. Peach, T. Helgaker, P. Salek, T. W. Keal, O. B. Lutnæs, D. J. Tozer, and N. C. Handy, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b511865d 8, 558 (2006).
26. H. Stoll and A. Savin, in Density Functional Methods in Physics, edited by, R. Dreizler, and, J. da Providencia, (Plenum, New York, 1985), p. 177.
27. A. D. Becke, J. Comput. Chem. JCCHDD 0192-8651 10.1002/(SICI)1096- 987X(19990115)20:1<63::AID-JCC8>3.0.CO;2-A 20, 63 (1999).
28. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
29. T. Saue, T. Enevoldsen, T. Helgaker, H. J. Aa. Jensen, J. K. Laerdahl, K. Ruud, J. Thyssen, and L. Visscher, DIRAC, A Relativistic ab initio Electronic Structure Program, Release 3.1, http://dirac.chem.sdu.dk;
30. T. Saue, K. Fægri, Jr., T. Helgaker, and O. Gropen, Mol. Phys. MOPHAM 0026-8976 10.1080/002689797171058 91, 937 (1997).
31. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
32. C. J. Evans and M. C. L. Gerry, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9938985 122, 1560 (2000).
33. C. J. Evans and M. C. L. Gerry, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1006/jmsp.2000.8150 203, 105 (2000).
34. L. M. Reynolds, C. J. Evans, and M. C. L. Gerry, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1006/jmsp.2000.8274 205, 344 (2001).
35. T. Okabayashi, E. Y. Okabayashi, M. Tanimoto, T. Furuya, and S. Saito, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2006.02.024 422, 58 (2006).
36. C. J. Evans, L. M. Reynard, and M. C. L. Gerry, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic0104407 40, 6123 (2001).
37. N. R. Walker, S. G. Francis, S. L. Matthews, J. J. Rowlands, and A. C. Legon, Mol. Phys. MOPHAM 0026-8976 104, 3329 (2006).
38. N. R. Walker and M. C. L. Gerry, Inorg. Chem. INOCAJ 0020-1669 40, 6158 (2001).
39. S. G. Batten and A. C. Legon, Chem. Phys. Lett. CHPLBC 0009-2614 422, 192 (2006).
40. W. H. Press, S. A. Teukolsky, W. T. Vettering, and B. P. Flannery, Numerical recepies in Fortran 77 (Cambridge University Press, Cambridge, 1992).
41. P. Pyykkö, http://www.shef.ac.uk/uni/academic/A-C/chem/web-elements/
42. R. J. Powers, P. Martin, G. H. Miller, R. E. Welsh, and D. A. Jenkins, Nucl. Phys. A NUPABL 0375-9474 10.1016/0375-9474(74)90147-X 230, 413 (1974).
43. W. M. Itano, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.73.022510 73, 022510 (2006).
44. P. Palade, F. E. Wagner, A. D. Jianu, and G. Filoti, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(02)01203-3 353, 23 (2003).
45. C. Clavaguéra, J.-P. Dognon, V. Kellö, Pekka Pyykkö, A. J. Sadlej, and P. Schwerdtfeger (unpublished).
46. L. Belpassi, F. Tarantelli, A. Sgamellotti, H. M. Quiney, J. N. P. van Stralen, and L. Visscher, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2436881 126, 064314 (2007).
47. H. Yakobi, E. Eliav, and U. Kaldor, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2735298 126, 184305 (2007).
48. M. Diviš, K. Schwarz, P. Blaha, G. Hilscher, H. Michor, and S. Khmelevskyi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.6774 62, 6774 (2000).
49. P. Dufek, P. Blaha, and K. Schwarz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.3545 75, 3545 (1995).