Nuclear electric quadrupole moment of gold

Journal of Chemical Physics

Volumn 126, Issue 6, 2007, Pages

  Belpassi, Leonardo ^a   Tarantelli, Francesco ^d   Sgamellotti, Antonio ^d   Quiney, Harry M ^b   Van Stralen, Joost N P ^c   Visscher, Lucas ^c  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF MELBOURNE   (Australia)

^c VU UNIVERSITY AMSTERDAM   (Netherlands)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; COULOMB BLOCKADE; ELECTRIC FIELDS; FINITE DIFFERENCE METHOD; MOLECULAR DYNAMICS;

ELECTRIC FIELD GRADIENT (EFG); ELECTRONIC CORRELATION; HARTREE-FOCK CALCULATIONS; NUCLEAR QUADRUPOLE MOMENT;

GOLD COMPOUNDS;

EID: 33847082496     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2436881     Document Type: Article

References (39)

1. E. A. C. Lucken, Nuclear Quadrupole Coupling Constants (Academic, London, 1969).
2. P. Pyykkö, Mol. Phys. 99, 1617 (2001).
3. W. Gordy and R. L. Cook, Microwave Molecular Spectra (Wiley, New York, 1970).
4. M. Pernpointner, in Relativistic Electronic Structure Theory, Part 2: Applications, edited by, P. Schwerdtfeger, (Elsevier, Amsterdam, 2004).
5. I. P. Grant, in Relativistic Effects in Atoms and Molecules, Methods in Computational Chemistry Vol. 2, edited by, S. Wilson, (Plenum, New York, 1998).
6. K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer, Comput. Phys. Commun. 55, 425 (1989).
7. J. Bieron and P. Pyykkö, Phys. Rev. Lett. 87, 133003 (2001).
8. J. Bieron, P. Pyykkö, and P. Jönsson, Phys. Rev. A 71, 012502 (2005).
9. J. N. P. van Stralen and L. Visscher, Mol. Phys. 101, 2115 (2003).
10. R. L. A. Haiduke, A. B. F. da Silva, and L. Visscher, J. Chem. Phys. 125, 064301 (2006).
11. M. Pernpointner, J. Phys. B 35, 383 (2002).
12. R. J. Powers, P. Martin, G. H. Miller, R. E. Welsh, and D. A. Jenkins, Nucl. Phys. A 230, 413 (1974).
13. W. M. Itano, Phys. Rev. A 73, 022510 (2006).
14. P. Schwerdtfeger, R. Bast, M. C. L. Gerry, J. Chem. Phys. 122, 124317 (2005).
15. P. Lantto and J. Vaara, J. Chem. Phys. 125, 174317 (2006).
16. T. Okabayashi, E. Y. Okabayashi, M. Tanimoto, T. Furuya, and S. Saito, Chem. Phys. Lett. 422, 58 (2006).
17. M. Pernpointner and L. Visscher, J. Chem. Phys. 114, 10389 (2001).
18. H. J. Aa. Jensen, T. Saue, L. Visscher, DIRAC, a relativistic ab initio electronic structure program, Release DIRAC04.1, 2004 (http://dirac.chem.sdu.dk) .
19. H. M. Quiney, H. Skaane, and I. P. Grant, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00568-5 290, 473 (1998). H. M. Quiney, H. Skaane, and I. P. Grant, Adv. Quantum Chem. 0065-3276 32, 1 (1999). I. P. Grant and H. M. Quiney, Int. J. Quantum Chem. 80, 283 (2000).
20. H. M. Quiney, H. Skaane, and I. P. Grant, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00568-5 290, 473 (1998). H. M. Quiney, H. Skaane, and I. P. Grant, Adv. Quantum Chem. 0065-3276 32, 1 (1999). I. P. Grant and H. M. Quiney, Int. J. Quantum Chem. 80, 283 (2000).
21. H. M. Quiney, H. Skaane, and I. P. Grant, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00568-5 290, 473 (1998). H. M. Quiney, H. Skaane, and I. P. Grant, Adv. Quantum Chem. 0065-3276 32, 1 (1999). I. P. Grant and H. M. Quiney, Int. J. Quantum Chem. 80, 283 (2000).
22. L. Visscher and K. G. Dyall, At. Data Nucl. Data Tables 67, 207 (1997).
23. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
24. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
25. K. G. Dyall, Theor. Chem. Acc. 1432-881X 10.1007/s00214-002-0388-0 108, 335 (2002); K. G. Dyall, Theor. Chem. Acc. 115, 441 (2006). Available from the Dirac web site, http://dirac.chem.sdu.dk
26. K. G. Dyall, Theor. Chem. Acc. 1432-881X 10.1007/s00214-002-0388-0 108, 335 (2002); K. G. Dyall, Theor. Chem. Acc. 115, 441 (2006). Available from the Dirac web site, http://dirac.chem.sdu.dk
27. K. G. Dyall, Theor. Chem. Acc. 1432-881X 10.1007/s00214-002-0388-0 108, 335 (2002); K. G. Dyall, Theor. Chem. Acc. 115, 441 (2006). Available from the Dirac web site, http://dirac.chem.sdu.dk
28. K. G. Dyall, Theor. Chem. Acc. 112, 403 (2004).
29. K. G. Dyall, I. P. Grant, and S. Wilson, J. Phys. B 17, 493 (1984).
30. M. Pernpointner, M. Seth, and P. Schwerdtfeger, J. Chem. Phys. 108, 6722 (1998).
31. M. Pernpointner, P. Schwerdtfeger, and B. A. Hess, J. Chem. Phys. 108, 6739 (1998).
32. L. Visscher, J. Comput. Chem. 23, 759 (2002).
33. C. J. Evans and M. C. L. Gerry, J. Am. Chem. Soc. 122, 1560 (2000).
34. T. Okabayashi, Y. Fukuoka, E. Yamazaki, and M. Tanimoto, Chem. Phys. Lett. 366, 406 (2002).
35. S. A. Cooke and M. C. L. Gerry, J. Am. Chem. Soc. 126, 17000 (2004).
36. J. M. Thomas, N. R. Walker, S. A. Cooke, and M. C. L. Gerry, J. Am. Chem. Soc. 126, 1235 (2004).
37. C. J. Evans, D. S. Rubinoff, and M. C. L. Gerry, Phys. Chem. Chem. Phys. 2, 3943 (2000).
38. C. J. Evans, L. M. Reynard, and M. C. L. Gerry, Inorg. Chem. 40, 6123 (2001).
39. J. Y. Seto, Z. Morbi, F. Charron, S. K. Lee, P. F. Bernath, and R. J. LeRoy, J. Chem. Phys. 110, 11756 (1999).