Dependence of dispersion coefficients on atomic environment

Journal of Chemical Physics

Volumn 135, Issue 23, 2011, Pages

  Johnson, Erin R ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ENVIRONMENT; DISPERSION COEFFICIENT; ENERGY CONTRIBUTION; MOLECULAR DISPERSIONS; ORBITALS; OXIDATION STATE; POLARIZABILITIES; POTENTIAL ENERGY CURVES;

ATOMS; DENSITY FUNCTIONAL THEORY;

DISPERSIONS;

EID: 84555202667     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3670015     Document Type: Article

References (60)

1. S. Grimme, J. Antony, T. Schwabe, and C. Mück-Lichtenfeld, Org. Biomol. Chem. 5, 741 (2007). 10.1039/b615319b
2. S. Grimme and J.-P. Djukic, Inorg. Chem. 50, 2619 (2011). 10.1021/ic102489k
3. M. Kol, T. Kuba, and P. Hobza, J. Phys. Chem. B. 115, 8038 (2011). 10.1021/jp202878d
4. E. R. Johnson, I. D. Mackie, and G. A. DiLabio, J. Phys. Org. Chem. 22, 1127 (2009). 10.1002/poc.1606
5. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 76, 102 (1996). 10.1103/PhysRevLett.76.102
6. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D. C. Langreth, Phys. Rev. B. 76, 125112 (2007). 10.1103/PhysRevB.76.125112
7. O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010). 10.1063/1.3521275
8. I. D. Mackie and G. A. DiLabio, J. Phys. Chem. A. 112, 10968 (2008). 10.1021/jp806162t
9. I. C. Lin, M. D. Coutinho-Neta, C. Felsenheimer, O. A. von Lilienfeld, I. Tavernelli, and U. Rothlisberger, Phys. Rev. B. 75, 205131 (2007). 10.1103/PhysRevB.75.205131
10. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
11. Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002). 10.1063/1.1424928
12. A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 014104 (2006). 10.1063/1.2139668
13. A. D. Becke and E. R. Johnson, J. Chem. Phys. 126, 184104 (2007). 10.1063/1.2723118
14. S. N. Steinmann and C. Corminboeuf, J. Chem. Phys. 134, 044117 (2011). 10.1063/1.3545985
15. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
16. J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008). 10.1039/b810189b
17. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
18. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
19. O. A. von Lilienfeld and A. Tkatchenko, J. Chem. Phys. 132, 234109 (2010). 10.1063/1.3432765
20. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
21. S. Grimme, S. Ehrlich, and L. Georigk, J. Comput. Chem. 32, 1456 (2011). 10.1002/jcc.21759
22. F. London, Z. Phys. Chem. Abt. B 11, 222 (1930).
23. A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007). 10.1063/1.2795701
24. F. O. Kannemann and A. D. Becke, J. Chem. Theory Comput. 6, 1081 (2010). 10.1021/ct900699r
25. A. D. Becke, A. A. Arabi, and F. O. Kannemann, Can. J. Chem. 88, 1057 (2010). 10.1139/V10-073
26. P. Jureka, J. poner, J. ern, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006). 10.1039/b600027d
27. T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 132, 144104 (2010). 10.1063/1.3426316
28. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a
29. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, CT, 2009.
30. L. Salem, Mol. Phys. 3, 441 (1960). 10.1080/00268976000100481
31. A. D. Becke and M. R. Roussel, Phys. Rev. A. 39, 3761 (1989). 10.1103/PhysRevA.39.3761
32. F. L. Hirshfeld, Theor. Chim. Acta (Berlin) 44, 129 (1977). 10.1007/BF00549096
33. T. Brinck, J. S. Murray, and P. Politzer, J. Chem. Phys. 98, 4305 (1993). 10.1063/1.465038
34. I. K. Dmitrieva and G. I. Plindov, Phys. Scr. 27, 402 (1983). 10.1088/0031-8949/27/6/004
35. CRC Handbook of Chemistry and Physics, 76th Ed., edited by, D. R. Lide, (CRC, Boca Raton, 1995).
36. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
37. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B. 37, 785 (1988). 10.1103/PhysRevB.37.785
38. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 114, 108 (2001). 10.1063/1.1321305
39. J. P. Perdew and Y. Wang, Phys. Rev. B. 45, 13244 (1992). 10.1103/PhysRevB.45.13244
40. A. D. Becke and R. M. Dickson, J. Chem. Phys. 92, 3610 (1990). 10.1063/1.457869
41. A. J. Cohen, P. Mori-Snchez, and W. Yang, J. Chem. Phys. 126, 191109 (2007). 10.1063/1.2741248
42. A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304
43. C. Gonzalez and H. B. Schlegel, J. Chem. Phys. 90, 2154 (1989); 10.1063/1.456010
44. C. Gonzalez and H. B. Schlegel, J. Phys. Chem. 94, 5523 (1990). 10.1021/j100377a021
45. S. Parthiban, G. de Oliveira, and J. M. L. Martin, J. Phys. Chem. A. 105, 895 (2001) 10.1021/jp0031000
46. J. M. Gonzales, R. S. Cox, S. T. Brown, W. D. Allen, and H. F. Schaefer III, J. Phys. Chem. A. 105, 11327 (2001). 10.1021/jp012892a
47. C. Mück-Lichtenfeld, S. Grimme, L. Kobryn, and A. Sygula, Phys. Chem. Chem. Phys. 12, 7091 (2010). 10.1039/b925849c
48. J. Antony and S. Grimme, Phys. Chem. Chem. Phys. 10, 2722 (2008). 10.1039/b718788b
49. S. Grimme, C. Mück-Lichtenfeld, and J. Antony, J. Phys. Chem. C. 111, 11199 (2007). 10.1021/jp0720791
50. G. D. Mahan, J. Chem. Phys. 76, 493 (1982). 10.1063/1.442750
51. G. H. F. Diercksen and A. J. Sadlej, Chem. Phys. Lett. 84, 390 (1981). 10.1016/0009-2614(81)80370-3
52. J. Klos, J. Chem. Phys. 123, 024308 (2005). 10.1063/1.1953447
53. A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson, Chem Rev. 110, 6595 (2010). 10.1021/cr900356p
54. Q. Wang, W. M. Campbell, E. E. Bonfantani, K. W. Jolley, D. L. Officer, P. J. Walsh, K. Gordon, R. Humphry-Baker, M. K. Nazeeruddin, and M. Grätzel, J. Phys. Chem. 109, 15397 (2005). 10.1021/jp052877w
55. C. A. Hunter, M. N. Meah, and J. K. M. Sanders, J. Am. Chem. Soc. 112, 5773 (1990). 10.1021/ja00171a016
56. C. Mück-Lichtenfeld and S. Grimme, Mol. Phys. 105, 2793 (2007). 10.1080/00268970701635543
57. Y. Zhao and D. G. Truhlar, Org. Lett. 9, 1967 (2007). 10.1021/ol0705548
58. M. W. Chase Jr., J. Phys. Chem. Ref. Data Monogr. 9, 1 (1998).
59. C. W. Bauschlicher Jr., J. Phys. Chem. A 103, 11126 (1999). 10.1021/jp992409k
60. A. D. Becke, J. Chem. Phys. 122, 064101 (2005). 10.1063/1.1844493