Fast hydrogen elimination from the [Ru(PH3) 3(CO)(H)2] and [Ru(PH3)4(H) 2] complexes in the first singlet excited states: A diabatic quantum dynamics study

Journal of Chemical Physics

Volumn 121, Issue 13, 2004, Pages 6258-6267

  Vendrell, Oriol ^a   Moreno, Miquel ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ELECTRONIC DENSITY OF STATES; GROUND STATE; HYDROGEN; PHOTODISSOCIATION; POTENTIAL ENERGY; RUTHENIUM COMPOUNDS; TRANSITION METALS;

DIHYDROGEN; EXCITED STATES; MOLECULAR HYDROGEN; QUANTUM DYNAMICS;

QUANTUM THEORY;

EID: 7044269248     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1783171     Document Type: Article

References (49)

1. S. Sabo-Etienne and B. Chaudret, Coord. Chem. Rev. 180, 381 (1998).
2. A. Lledós, J. M. Lluch, F. Maseras, and M. Moreno, in Recent Advances in Hydride Chemistry, edited by M. Peruzzini and R. Poli (Elsevier, Amsterdam, 2001), pp. 419-461.
3. A. Vicek, Coord. Chem. Rev. 200, 933 (2000).
4. R. N. Perutz, Pure Appl. Chem. 70, 2211 (1998).
5. S. Camanyes, F. Maseras, M. Moreno et al., Angew. Chem. Int. Ed. 36, 265 (1997).
6. S. Camanyes, F. Maseras, M. Moreno et al., Chem.-Eur. J. 5, 1166 (1999).
7. C. Giannott and M. L. H. Green, J. Chem. Soc., Chem. Commun. 1972, 1114.
8. P. E. Bloyce, A. J. Rest, I. Whitwell, W. A. G. Graham, and R. Holmes-Smith, J. Chem. Soc., Chem. Commun. 1988, 846.
9. W. D. Jones and F. J. Feher, Acc. Chem. Res. 22, 91 (1989).
10. J. W. Bruno, J. C. Huffman, M. A. Green et al., Organometallics 9, 2556 (1990).
11. P. E. Bloyce, A. J. Rest, and I. Whitwell, J. Chem. Soc. Dalton Trans. 1990, 813.
12. L. D. Field, A. V. George, and B. A. Messerle, J. Chem. Soc., Chem. Commun. 1991, 1339.
13. L. Labella, A. Chernega, and M. L. H. Green, J. Chem. Soc. Dalton Trans. 1995, 395.
14. B. A. Arndtsen, R. G. Bergman, T. A. Mobley, and T. H. Peterson, Acc. Chem. Res. 28, 154 (1995).
15. P. Grebenik, R. Grinter, and R. N. Perutz, Chem. Soc. Rev. 17, 453 (1988).
16. R. M. Chin, L. Dong, S. B. Duckett et al., J. Am. Chem. Soc. 115, 7685 (1993).
17. R. Osman, R. N. Perutz, A. D. Rooney, and A. J. Langley, J. Phys. Chem. 98, 3562 (1994).
18. L. Cronin, M. C. Nicasio, R. N. Perutz et al., J. Am. Chem. Soc. 117, 10047 (1995).
19. M. C. Nicasio, R. N. Perutz, and P. H. Wallon, Organometallics 16, 1410 (1997).
20. R. Osman, D. I. Pattison, R. N. Perutz et al., J. Am. Chem. Soc. 119, 8459 (1997).
21. M. C. Nicasio, R. N. Perutz, and A. Tekkaya, Organometallics 17, 5557 (1998).
22. M. Colombo, M. W. George, J. N. Moore et al., 3. Chem. Soc. Dalton Trans. 1997, 2857.
23. M. G. Colombo, M. W. George, J. N. Moore et al., Laser Chem. 19, 283 (1999).
24. V. Montiel-Palma, R. N. Perutz, M. W. George, O. S. Jina, and S. Sabo-Etienne, Chem. Commun. (Cambridge) 2000, 1175.
25. C. Daniel, J. Phys. Chem. 95, 2394 (1991).
26. M. C. Heitz and C. Daniel, J. Am. Chem. Soc. 119, 8269 (1997).
27. M. C. Heitz, K. Finger, and C. Daniel, Coord. Chem. Rev. 159, 171 (1997).
28. L. Torres, R. Gelabert, M. Moreno, and J. M. Lluch, Chem. Phys. 286, 149 (2003).
29. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
30. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
31. W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985).
32. W. J. Hehre, R. Ditchfleld, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
33. M. S. Gordon, Chem. Phys. Lett. 76, 163 (1980).
34. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
35. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
36. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
37. V. Vallet, J. Bossert, A. Strich, and C. Daniel, Phys. Chem. Chem. Phys. 5, 2948 (2003).
38. S. Fantacci, A. Migani, and M. Olivucci, J. Phys. Chem. A 108, 1208 (2004).
39. C. Y. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, J. Comput. Chem. 17, 49 (1996).
40. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Gaussian, Inc., Pittsburgh, PA, 1998.
41. F. T. Smith, Phys. Rev. 179, 111 (1969).
42. M. Baer, Phys. Rep. 358, 75 (2002).
43. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 77: The Art of Scientific Computing (Cambridge University Press, Cambridge, 1992).
44. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 90: The An of Parallel Scientific Computing (Cambridge University Press, Cambridge, 1996).
45. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).
46. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
47. K. Finger, C. Daniel, P. Saalfrank, and B. Schmidt, J. Phys. Chem. 100, 3368 (1996).
48. P. Saalfrank, Chem. Phys. 193, 119 (1995).
49. M. D. Feit, J. A. Fleck, Jr., and A. Steiger, J. Comput. Phys. 47, 412 (1982).