Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory

Journal of Chemical Theory and Computation

Volumn 3, Issue 5, 2007, Pages 1673-1679

  Tapavicza, Enrico ^a   Lin, I Chun ^a   Von Lilienfeld, O Anatole ^a,b   Tavernelli, Ivano ^a   Coutinho Neto, Maurício D ^a,c   Rothlisberger, Ursula ^a  

^a EPFL   (Switzerland)

^b NEW YORK UNIVERSITY   (United States)

^c UNIVERSIDADE FEDERAL DO ABC   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 35948931421     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct700049s     Document Type: Article

References (49)

1. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
2. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
3. Kristyán, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175.
4. Pérez-Jordá, J. M.; Becke, A. D. Chem. Phys. Lett. 1995, 233, 134.
5. Meijer, E. J.; Sprik, M. J. Chem. Phys. 1996, 105, 8684.
6. Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 415.
7. Wesolowski, T. A.; Tran, F. J. Chem. Phys. 2003, 118, 2072.
8. Kohn, W.; Meir, Y.; Makarov, D. E. Phys. Rev. Lett. 1998, 80, 4153.
9. Patkowski, K.; Jeziorski, B.; Szalewicz, K. J. Chem. Phys. 2004, 120, 6849.
10. Misquitta, A.; Podeszwa, R.; Jeziorski, B.; Szalewicz, K. J. Chem. Phys. 2005, 123, 214103.
11. Tao, J.; Perdew, J. P. J. Chem. Phys. 2005, 122, 114102.
12. Langreth, D.; Dion, M.; Rydberg, H.; Schroder, E.; Hyldgaard, P.; Lundqvist, B. Int. J. Quantum Chem. 2005, 101, 599.
13. Grimme, S. J. Comput. Chem. 2004, 25, 1463.
14. Williams, R.; Malhotra, D. Chem. Phys. 2006, 327, 54.
15. Becke, A.; Johnson, E. J. Chem. Phys. 2005, 122, 154104.
16. Becke, A.; Johnson, E. J. Chem. Phys. 2005, 123, 154101.
17. Johnson, E.; Becke, A. J. Chem. Phys. 2006, 124, 174104.
18. von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Phys. Rev. Lett. 2004, 93, 153004.
19. von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Phys. Rev. B 2005, 71, 195119.
20. Tkatchenko, A.; von Lilienfeld, O. A. Phys. Rev. B 2006, 73, 153406.
21. von Lilienfeld, O. A.; Andrienko, D. J. Chem. Phys. 2006, 124, 054307.
22. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
23. Parameters for DCACPs were tabulated in the Supporting Information. The same procedure as in ref 29 was used to generate the DCACPs; however, the parameters for hydrogen were calibrated against the CCSD(T) reference of the H2 dimer in the parallel configuration instead of the full configuration interaction method.
24. CPMD; Copyright IBM Corp 1990-2001, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001.
25. CPMD consortium page. http://www.cpmd.org (accessed May 5, 2007).
26. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
27. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
28. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703.
29. Lin, I.-C.,; Coutinho-Neto, M. D.; Felsenheimer, C.; von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U. submitted to Phys. Rev. B. 2007, 75, 205131.
30. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperst, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03, Revision A.1; Gaussian, Inc.: Pittsburgh, PA, 2003.
31. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO, version 2006.1; 2006.
32. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
33. Simon, S.; Duran, M.; Dannenberg, J. J. J. Chem. Phys. 1996, 105, 11024.
34. Cox, E.; Smith, J. Nature 1954, 173, 75.
35. Cox, E.; Cruickshank, D.; Smith, J. Proc. R. Soc. London., Ser. A 1958, 247, 1.
36. Dacosta, P.; Nielsen, O.; Kunc, K. J. Phys. C: Solid. State. Phys. 1986, 19, 3163.
37. Tsuzuki, S.; Luthi, H. J. Chem. Phys. 2001, 114, 3949.
38. Johnson, E.; Becke, A. J. Chem. Phys. 2005, 123, 024101.
39. Chickos, J.; Acree, W. J. Phys. Chem. Ref. Data 2002, 31, 537.
40. Oliver, G. D.; Eaton, M.; Huffman, H. M. J. Am. Chem. Soc. 1948, 70, 1502.
41. Nakamura, M.; Miyazawci, T. J. Chem Phys. 1969, 51, 3146.
42. Schweizer, W.; Dunitz, J. J. Chem. Theory Comput. 2006, 2, 288.
43. Girifalco, L.; Lad, R. J. Chem. Phys. 1956, 25, 693.
44. Benedict, L. X.; Chopra, N. G.; Cohen, M. L.; Zettl, A.; Louie, S. G.; Crespi, V. H. Chem. Phys. Lett. 1998, 286, 490.
45. Zacharia, R.; Ulbricht, H.; Hertel, T. Phys. Rev. B 2004, 69, 155406.
46. Sinnokrot, M. O.; Valeev, E. F.; Sherrill, C. D. J. Am Chem. Soc. 2002, 124, 10887.
47. The value of 38 meV/atom derived by the DCACP-MP2 approach in ref 18 refers to Ehe interaction of two graphene sheets. For a comparison with the interlayer binding of the graphite crystal, this value has to be multiplied by a factor of 2.
48. Baskin, Y.; Mayer, L. Phys. Rev. 1955, 100, 544.
49. Rydberg, H.; Dion, M.; Jacobsen, N.; Schröder, E.; Hyldgaard, P.; Simak, S. I.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2003, 91, 126402.