Performance of density functional for transition states

ACS Symposium Series

Volumn 721, Issue , 1999, Pages 20-32

  Salahub, D R ^b   Chretien S ^a   Milet, A ^a,c   Proynov, E I ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b Centre de Recherche en Calcul Applique   (Canada)

^c UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0042914692     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: 10.1021/bk-1999-0721.ch002     Document Type: Review

References (47)

1. Siegbahn, P.E.M. Advances in Chemical Physics, 1996 Vol. XCIII, pp 333.
2. Schmid, R; Herrmann, W.A.; Frenking, G. Organometallics 1997, 16, 701.
3. Musaev, D.G.; Mebel, A.M.; Morokuma, K. J. Am. Chem. Soc. 1994, 116, 10693.
4. Johnson, B.G.; Gonzales, C.A.; Gill, P.M.W.; Pople J.A. Chem. Phys. Lett. 1994, 221, 100.
5. Jursic, B.S. Chem. Phys. Lett. 1996, 256, 603.
6. Sirois, S.; Proynov, E.I.; Nguyen, D.; Salahub, D.R. J. Chem. Phys. 1997, 107, 6770.
7. Proynov, E.I.; Ruiz, E.; Vela, A.; Salahub, D.R. Int. J. Quant. Chem. (Symp.) 1995, 29, 61.
8. Proynov, E.I.; Siroiś, S.; Salahub, D.R. Int. J. Quant. Chem. 1997, 64, 427.
9. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
10. Perdew, J.P. Electronic structure of solids, P. Ziesche, H. Eschrig, Academic Verlag, Berlin, 1991.
11. St-Amant, A.; Salahub, D.R. Chem. Phys. Lett. 1990, 169, 387.
12. St-Amant, A. Thesis, University of Montreal, 1992.
13. M.E. Casida, C.D. Daul, A. Goursot, A. Koester, L. Pettersson, E. Proynov, A. St-Amant, D.R. Salahub, H. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, F. Sim, A. Vela, deMon Software- deMon-KS3 Module Université de Montréal, 1996.
14. Godbout, N.; Salahub, D.R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
15. Sadlej, A.J. Collec. Czech. Chem. Commun. 1988, 53, 1995.
16. Andzelm, J.; Radzio, E.; Salahub, D.R. J. Comput. Chem. 1985, 6, 520.
17. H.B. Schlegel, In Ab-Initio Methods in Quantum Chemistry-I , Edited by K.P. Lawley, Wiley, New York, 1987; pp 459-500.
18. Perdew, J.P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
19. Ceperley, D.M.; Alder, B.J. J. Chem. Phys. 1984, 81, 5833.
20. Diedrich, D.L.; Anderson, J.B. Science 1992, 258, 786.
21. Liu B. J. Chem. Phys. 1984, 80, 581.
22. Schulz, W.R.; LeRoy, D.J. J. Chem. Phys. 1965, 42, 3869.
23. Chermette, H.; Razafinjanahary, H.; Carrion, L. J. Chem. Phys. 1998, 107, 10643.
24. Vosko, H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
25. Durant, J.L. Chem. Phys. Lett. 1996, 256, 595.
26. Dreizler, R.M.; Gross, E.K.U. in Density Functional Theory. An Approach to the Quantum Many-Body Problem, Springer-Verlag, Berlin, 1990.
27. Becke, A.D.; Edgecombe, K.E. J. Chem. Phys. 1990, 92, 539.
28. Moscardó, F, Perez-jiménes, A.J. Int. J. Quant. Chem. 1998, 67, 143.
29. Sim, F.; St-Amant, A.; Papai, I.; Salahub, D.R. J. Am. Chem. Soc. 1992, 114, 4391.
30. Guo, H.; Sirois, S.; Proynov, E.I.; Salahub, D.R. In Theoretical treatment of Hydrogen Bonding. Hadzi, D. ed., Wiley, 1996; pp. 49-74
31. Nguyen, D.T.; Scheiner, A.C.; Andzelm, J.W.; Sirois, S.; Salahub, D.R.; Hagler, A. T. J. Comput. Chem. 1997, 18, 1609.
32. Barone, V.; Adamo, C. J. Chem. Phys. 1996, 105, 11007.
33. Baughcum, S.L.; Duerst, R.W.; Rowe, W.F.; Smith, Z.; Wilson, E.B.J. J. Am. Chem. Soc. 1981, 103, 6296.
34. Adamo, C.; Barone, V. J. Comput. Chem. 1998, 19, 418.
35. Schröder, D.; Sülzle, D.; Hrušák, J.; Böhme, D.K.; Schwarz, H. Int. J. Mass Spectrom. Ion. Processes 1991, 110, 145.
36. Berg, C.; Kaiser, S.; Schindler, T.; Kronseder, C.; Neidner-Scatteburg, G.; Bondybey, V. E. Chem. Phys. Lett. 1994, 231, 139.
37. Heinemann, C.; Cornehl H.H.; Schwarz H. J. Organomet. Chem. 1995, 501, 201.
38. Schnabel, P.; Irion, M.P.; Weil, K.G. J. Phys. Chem. 1991, 95, 9688.
39. Schnabel, P.; Irion, M.P.; Weil, K.G. Chem. Phys. Lett. 1992, 190, 255.
40. Gehret, O.; Irion, M.P. Chem. Phys. Lett. 1996, 254, 379.
41. Alter, W.; Borgmann, D.; Stadelmann, M.; Wörn, M.; Welder, G. J. Am. Chem. Soc. 1994, 116, 10041.
42. Abdelrehim, I.M.; Thornburg, N.A.; Sloan, J.T.; Caldwell, T.E.; Land, D.P. J. Am. Chem. Soc. 1995, 117, 9509.
43. Sesselmann, W.; Woratschek, B.; Ertl, G.; Küppers, J.; Haberland, H. Surface Sci. 1983, 162, 245.
44. Patterson, C.H.; Mundenar, J.M.; Timbrell, P.Y.; Gellman, A.J.; Lambert, R.M. Surface Sci. 1989, 208, 93.
45. Pacchioni, G.; Lambert, R.M. Surface Sci. 1994, 304, 208.
46. Holthausen, M.C.; Fieldler, A.; Schwarz, H.; Koch, W. J. Phys. Chem. 1996, 100, 6236.
47. Milet, A. Thesis, Université Louis Pasteur, Strasbourg, France, 1997.