On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality

Journal of Physical Chemistry A

Volumn 108, Issue 26, 2004, Pages 5692-5698

  Ireta, Joel ^a   Neugebauer, Jörg ^a,b   Scheffler, Matthias ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BOND STRENGTH (CHEMICAL); DIMERS; KINETIC ENERGY; MOLECULAR CRYSTALS; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION;

CONFIGURATION INTERACTION (CI); COUPLED CLUSTERS (CC); LOCAL-DENSITY APPROXIMATIONS (LDA); WAVE FUNCTIONS;

HYDROGEN BONDS;

EID: 3142772097     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0377073     Document Type: Article

References (52)

1. Steiner, T. Angew. Chem., Int. Ed. 2002, 41, 48.
2. Buckingham, A. D. The hydrogen bond: An Electrostatic interaction? Theoretical Treatments of hydrogen bonding: Hadži, D., Ed.; John Wiley & Sons Ltd: Chichister, UK, 1997.
3. Perrin, C. L.; Nielson, J. B. Annu. Rev. Phys. Chem. 1997, 48, 511.
4. Novoa, J. J.; Fuente, P.; Mota, F. Chem. Phys. Lett. 1998, 290, 159.
5. Steiner, T.; Desiraju, G. R. Chem. Commun. 1998, 891.
6. Müller-Dethlefs, K.; Hobza, P. Chem. Rev. 2000, 100, 143.
7. Del Bene, J. E. Hydrogen bonding: 1. Encyclopedia of Computational Chemistry; Schleyer, D., Editor in Chief; John Wiley: Chichester, UK, 1998; Vol. 2.
8. Del Bene, J. E.; Jordan, M. J. T. J. Mol. Struct. (THEOCHEM) 2001, 573, 11.
9. Rappé, A. K.; Bernstein, E. R. J. Phys. Chem. A 2000, 104, 6117.
10. Sim, F.; St-Amant, A.; Papai, I.; Salahub, D. R. J. Am. Chem. Soc. 1992, 114, 4391.
11. Laasonen, K.; Csajka, F.; Parrinello, M. Chem. Phys. Lett. 1992, 194, 172.
12. Guo, H.; Sirois, S.; Proynov, E. I.; Salahub, D. R. Density Functional Theory and its Applications to Hydrogen-bonded Systems. Theoretical Treatments of hydrogen bonding; Hadži, D., Ed.; John Wiley & Sons Ltd: Chichister, UK, 1997.
13. Tuma, A. C.; Boese, D.; Handy, N. Phys. Chem. Chem. Phys. 1999, 1, 3939.
14. Vargas, R.; Garza, J.; Dixon, D. A.; Hay, B. P. J. Am. Chem. Soc. 2000, 122, 4750.
15. Hamman, D. R. Phys. Rev. B 1997, 55, 10157.
16. Kaschner, R.; Hohl, D. J. Phys. Chem. A 1998, 102, 5111.
17. Xantheas, S. S. J. Chem. Phys. 1995, 102, 4505.
18. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
19. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
20. Tsuzuki, S.; Lüthi, H. P. J. Chem. Phys. 2001, 114, 3949.
21. Kim, K.; Jordan K. D. J. Phys. Chem. 1994, 98, 10089.
22. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
23. Becke, A. Phys. Rev. A 1988, 38, 3098.
24. Perdew, J. Phys. Rev. B 1986, 33, 8822.
25. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
26. Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1993, 99, 9080.
27. Ernzerhof, M.; Scuseria G. E. J. Chem. Phys. 1999, 110, 5029.
28. Improta, R.; Barone, V.; Kudin, K. N.; Scuseria, G. E. J. Am. Chem. Soc. 2001, 123, 3311.
29. Rovira, C.; Novoa, J.; Ballone, P. J. Chem. Phys. 2001, 115, 6406.
30. Ireta, J.; Neugebauer, J.; Scfaeffler, M.; Rojo, A.; Galván, M J. Phys. Chem. B 2003, 107, 1432.
31. Proynov, E.; Chermette, H.; Salahub, D. R. J. Chem. Phys. 2000, 113, 10013.
32. Rabuck, A. D.; Scuseria, G. E. Theor. Chim. Acc. 2000, 104, 439.
33. Barone, V.; Adamo, C. J. Chem. Phys. 1996, 105, 11007.
34. Van Duijneveldt-Van de Rijdt, J. G. C. M.; Van Duijneveldt, F. B. Ab initio methods applied to hydrogen-bonded systems. Theoretical Treatments of hydrogen bonding; Hadži, D., Ed.; John Wiley & Sons Ltd: Chichister, UK, 1997.
35. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
36. Feyereisen, M. W.; Feller, D.; Dixon, D. A. J. Phys. Chem. 1996, 100, 2993.
37. Delley, B. J. Chem. Phys. 1990, 92, 508.
38. Arstila, H.; Laasonen, K.; Laaksonen, A. J. Chem. Phys. 1998, 108, 1031.
39. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045.
40. Bockstedte, M.; Kley, A.; Neugebauer, J.; Scheffler, M. Comput. Phys. Commun. 1997, 107, 187.
41. Fellers, R. S.; Barsky, D.; Gygi, F.; Colvin, M. Chem. Phys. Lett. 1999, 312, 548.
42. Vargas, R.; Garza, J.; Friesner, R. A.; Stern, H.; Hay, B. P.; Dixon, D. A. J. Phys. Chem. A 2001, 105, 4963.
43. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993. Fuchs, M.; Scheffler, M. Comput. Phys. Commun. 1999, 119, 67.
44. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993. Fuchs, M.; Scheffler, M. Comput. Phys. Commun. 1999, 119, 67.
45. Neugebauer, J.; Scheffler, M. Phys. Rev. B 1992, 46, 16067.
46. Halkier, A.; Klopper, W.; Helgaker, T.; Jørgensen, P.; Taylor, P. R. J. Chem. Phys. 1999, 111, 9157.
47. Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703.
48. Pine, A. S.; Howard, B. J. J. Chem. Phys. 1986, 84, 590.
49. Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galván, M J. Phys. Chem. B 2003, 107, 9616.
50. Ladell, J.; Post, B. Acta Crystallogr. B 1954, 7, 559.
51. Kearley, G. J.; Johnson, M. R.; Plazanet, M.; Suard, E. J. Chem. Phys. 2001, 115, 2614.
52. Borrmann, H.; Persson, I.; Sandström, M.; Stålhandske, C. M. V. J. Chem. Soc., Perkin Trans. 2000, 2, 393.