Long range van der Waals density functional: Dimers involving alkali-metal, alkaline-earth-metal, and noble-gas atoms

Physical Review B - Condensed Matter and Materials Physics

Volumn 72, Issue 3, 2005, Pages

  Lima, N A ^a   Caldas, M J ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 27144483064     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.72.033109     Document Type: Article

References (34)

1. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964);
2. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
3. For a review, see, e.g., R. M. Dreizler and E. K. U. Gross, Density Functional Theory: an Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990).
4. J. L. Roberts, N. R. Claussen, J. P. Burke, Jr., C. H. Greene, E. A. Cornell, and C. E. Wieman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.5109 81, 5109 (1998).
5. J. L. Bohn, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.61.053409 61, 053409 (2000).
6. P. J. Leo, C. J. Williams, and P. S. Julienne, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.2721 85, 2721 (2000).
7. T. A. Halgren, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00046a032 114, 7827 (1992).
8. A. Derevianko, W. R. Johnson, M. S. Safronova, and J. F. Babb, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3589 82, 3589 (1999);
9. A. Derevianko, J. F. Babb, and A. Dalgarno, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.63.052704 63, 052704 (2001);
10. N. Geum, G.-H. Jeung, A. Derevianko, R. Côté, and A. Dalgarno, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1388044 115, 5984 (2001).
11. S. G. Porsev and A. Derevianko, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.65.020701 65, 020701 (R) (2002);
12. The polarizabilities for Be and Mg were taken from http://unr.edu/ homepage/andrei/Talks/NIST02/ScatLen3P2_alkEarths_NIST_2002_files/frame.htm.
13. Z. C. Yan, J. F. Babb, A. Dalgarno, and G. W. F. Drake, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.54.2824 54, 2824 (1996);
14. A. Kumar and W. J. Meath, Mol. Phys. MOPHAM 0026-8976 54, 823 (1985);
15. A. Kumar and W. J. Meath, Can. J. Chem. CJCHAG 0008-4042 63, 1616 (1985).
16. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4153 80, 4153 (1998).
17. K. Rapcewicz and N. W. Ashcroft, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.4032 44, 4032 (1991).
18. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.102 76, 102 (1996).
19. E. Hult, H. Rydberg, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.4708 59, 4708 (1999).
20. J. F. Dobson and B. P. Dinte, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.1780 76, 1780 (1996).
21. R. K. Nesbet, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.56.2778 56, 2778 (1997).
22. C. Mavroyannis and M. J. Stephen, Mol. Phys. MOPHAM 0026-8976 5, 629 (1962).
23. C. Adamo, M. Cossi, G. Scalmani, and V. Barone, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00515-1 307, 265 (1999);
24. C. Van Caillie and R. D. Amos, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00942-8 328, 446 (2000).
25. C. F. Bunge, J. A. Barrientos, A. V. Bunge, and J. A. Cogordan, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.46.3691 46, 3691 (1992);
26. C. F. Bunge, J. A. Barrientos, and A. V. Bunge, At. Data Nucl. Data Tables ADNDAT 0092-640X 10.1006/adnd.1993.1003 53, 113 (1993);
27. A. D. McLean and R. S. MacLean, At. Data Nucl. Data Tables ADNDAT 0092-640X 10.1016/0092-640X(81)90012-7 26, 197 (1981).
28. T. Starkloff and J. D. Joannopoulos, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.16.5212 16, 5212 (1977).
29. D. M. Bishop and J. Pipin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462974 97, 3375 (1992).
30. H. Koch and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.461373 95, 7479 (1991).
31. Use of nonrelativistic static polarizabilities increases the coefficients, as pointed out by A. Derevianko, J. F. Babb, and A. Dalgarno, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.63.052704 63, 052704 (2001).
32. For the Li dimer, for example, using the value from Yan, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.54.2824 54, 2824 (1996), we obtain C6=1394.6 (in atomic units), with a deviation of 0.4% from our tabulated value.
33. B. M. Axilrod and E. Teller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1723844 11, 299 (1943).
34. Y. Andersson and H. Rydberg, Phys. Scr. PHSTBO 0031-8949 10.1238/Physica.Regular.060a00211 60, 211 (1999).