Binding energies in benzene dimers: Nonlocal density functional calculations

Journal of Chemical Physics

Volumn 124, Issue 16, 2006, Pages

  Puzder, Aaron ^a,b   Dion, Maxime ^a   Langreth, David C ^a  

^a RUTGERS UNIVERSITY   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL; DISPERSION INTERACTION; INFINITE SYSTEMS;

BENZENE; BINDING ENERGY; CORRELATION METHODS; DISPERSIONS; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES;

DIMERS;

EID: 34547139114     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2189229     Document Type: Article

References (45)

1. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003).
2. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B 69, 075102 (2004).
3. H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S. I. Simak, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. 91, 126402 (2003).
4. D. C. Langreth, M. Dion, H. Rydberg, E. Schröder, and B. I. Lundqvist, Int. J. Quantum Chem. 101, 599 (2005).
5. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004); M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 95, 109902 (2005).
6. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004); M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 95, 109902 (2005).
7. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
8. P. Hobza and H. S. E. W. Schlag, J. Chem. Phys. 93, 5893 (1990).
9. P. Hobza, H. L. Selzle, and E. W. Schlag, J. Am. Chem. Soc. 116, 3500 (1994).
10. R. L. Jaffe and G. D. Smith, J. Chem. Phys. 105, 2780 (1996).
11. P. Hobza, H. L. Selzle, and E. W. Schlag, J. Phys. Chem. 100, 18790 (1996).
12. S. Tsuzuki, K. Honda, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. 124, 104 (2002).
13. M. O. Sinnokrot, E. F. Valeev, and C. D. Sherrill, J. Am. Chem. Soc. 124, 10887 (2002).
14. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 108, 10200 (2004).
15. K. O. Bornsen, H. L. Selzle, and E. W. Schlag, J. Chem. Phys. 85, 1726 (1986).
16. J. R. Grover, E. A. Walters, and E. T. Hui, J. Phys. Chem. 91, 3233 (1987).
17. H. Krause and H. J. Neusser, Chem. Rev. (Washington, D.C.) 94, 1829 (1994).
18. E. Arunan and H. S. Gutowsky, J. Chem. Phys. 98, 4294 (1993).
19. P. M. Felker, P. M. Maxton, and M. W. Schaeffer, Chem. Rev. (Washington, D.C.) 94, 1787 (1994).
20. M. O. Sinnokrot and C. D. Sherrill, J. Am. Chem. Soc. 126, 7690 (2004).
21. T. Thonhauser, A. Puzder, and D. C. Langreth, J. Chem. Phys. 124, 164106 (2006).
22. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
23. X. Gonze, J.-M. Beukn, R. Caracus, Comput. Mater. Sci. 25, 478 (2002).
24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
25. H. J. Williams and C. F. Chabalowski, J. Phys. Chem. 105, 646 (2001).
26. A. J. Misquitta, B. Jeziorski, and K. Szalewicz, Phys. Rev. Lett. 91, 033201 (2003).
27. R. Podeszwa and K. Szalewicz, Chem. Phys. Lett. 412, 488 (2005).
28. K. Szalewicz (private communication).
29. J. Pawliszyn, M. M. Szczesniak, and S. Scheiner, J. Phys. Chem. 88, 1726 (1984).
30. S. L. Price and A. J. Stone, J. Chem. Phys. 86, 2859 (1987).
31. E. J. Meijer and M. Sprik, J. Chem. Phys. 105, 8684 (1996).
32. G. R. Dennis and G. L. Ritchie, J. Phys. Chem. 95, 656 (1991).
33. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
34. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
35. S. Grimme, J. Comput. Chem. 25, 1463 (2004).
36. F. Ortmann, W. G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. 95, 186101 (2005).
37. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 115, 8748 (2001).
38. M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Kaxiras, J. Chem. Phys. 114, 5149 (2001).
39. Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002).
40. M. Hasegawa and K. Nishidate, Phys. Rev. B 70, 205431 (2004).
41. U. Zimmerli, M. Parrinello, and P. Koumoutsakos, J. Chem. Phys. 120, 2693 (2004).
42. S. D. Chakarova-Käck, E. Schröder, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. (in press).
43. J. Kleis, B. I. Lundqvist, D. C. Langreth, and E. Schröder, Applied Physics Report, 2006-6, Chalmers University of Technology (2006).
44. S. D. Chakarova-Käck, J. Kleis, and E. Schröder, Applied Physics Report, 2005-16, Chalmers University of Technology (2005).
45. S. Tsuzuki, K. Honda, T. Uchimaru, and M. Mikami, J. Chem. Phys. 120, 647 (2004).