Electronic structure, reactivity, and spectroscopy of dihydrides of group-IB metals

Journal of Chemical Physics

Volumn 122, Issue 20, 2005, Pages

  Guitou Guichemerre, M ^a   Chambaud, G ^a  

^a UNIVERSITÉ GUSTAVE EIFFEL   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DIHYDRIDES; PHOTOCHEMICAL PROCESSES; SPIN-ORBIT INTERACTIONS; WAVE FUNCTION;

COPPER COMPOUNDS; ELECTRONIC STRUCTURE; GOLD COMPOUNDS; INFRARED SPECTROSCOPY; PHOTOCHEMICAL REACTIONS; SILVER;

ALKALI METAL COMPOUNDS;

EID: 20844433598     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1904590     Document Type: Article

References (56)

1. J. P. Daudey, G. Jeung, M. E. Ruiz, and O. Novaro, Mol. Phys. 46, 67 (1982).
2. P. J. Hay, Chem. Phys. Lett. 103, 466 (1984).
3. G. J. Kubas and R. R. Ryan, Polyhedron 5, 473 (1986).
4. J. E. Germain, Catalytic Conversion of Hydrocarbons (Academic, New York, 1969), p. 108.
5. G. A. Somorjai, Catal. Rev. 7, 87 (1972).
6. M. E. Ruiz, O. Novaro, J. M. Fereira, and R. Gómez, J. Catal. 51, 108 (1978).
7. P. E. M. Siegbahn, M. R. A. Blomberg, and C. Bauschlicher, Jr., J. Chem. Phys. 81, 1373 (1984).
8. P. E. M. Siegbahn and M. R. A. Blomberg, J. Chem. Phys. 81, 2103 (1984).
9. J. García-Prieto and O. Novaro, J. Chem. Phys. 71, 3137 (1979).
10. J. García-Prieto, W. L. Feng, and O. Novaro, Surf. Sci. 147, 555 (1984).
11. K. Balasubramanian and M. Z. Liao, J. Phys. Chem. 92, 361 (1988).
12. K. Balasubramanian and M. Z. Liao, J. Phys. Chem. 93, 89 (1989).
13. M. E. Ruiz, J. García-Prieto, and O. Novaro, J. Chem. Phys. 80, 1529 (1984).
14. J. García-Prieto, M. E. Ruiz, E. Poulain, G. A. Ozin, and O. Novaro, J. Chem. Phys. 81, 5920 (1984).
15. J. García-Prieto, M. E. Ruiz, and O. Novaro, J. Am. Chem. Soc. 107, 5635 (1985).
16. O. Novaro, J. García-Prieto, E. Poulain, and M. E. Ruiz, J. Mol. Struct.: THEOCHEM 135, 79 (1986).
17. M. E. Ruiz, J. García-Prieto, E. Poulain, J. Phys. Chem. 90, 279 (1986).
18. M. E. Ruiz, O. Novaro, and J. García-Prieto, J. Mol. Catal. 40, 37 (1987).
19. P. Schwerdtfeger, P. D. W. Boyd, A. K. Burrell, W. T. Robinson, and M. J. Taylor, Inorg. Chem. 29, 3593 (1990).
20. J. Niu, B. K. Rao, P. Jena, and M. Manninen, Phys. Rev. B 51, 4475 (1995).
21. M. E. Alikhani and C. Minot, J. Phys. Chem. A 107, 5352 (2003), and references therein.
22. X. Wang and L. Andrews, J. Phys. Chem. A 106, 3744 (2002).
23. L. Andrews and X. Wang, J. Am. Chem. Soc. 125, 11751 (2003).
24. X. Wang, L. Andrews, L. Manceron, and C. Marsden, J. Phys. Chem. A 107, 8492 (2003).
25. L. Andrews, X. Wang, L. Manceron, and K. Balasubramanian, J. Phys. Chem. 108, 2936 (2004).
26. J. E. Benson and M. Boudart, J. Catal. 4, 704 (1965).
27. Y. Barbaux, B. Roger, J. P. Beaufils, and J. E. Germain, J. Chim. Phys. Phys.-Chim. Biol. 70, 1035 (1970), and references therein.
28. R. J. Van Zoe, T. C. DeVore, and W. Weltner, J. Chem. Phys. 71, 2051 (1979).
29. G. A. Ozin, S. A. Mitchell, and J. García-Prieto, Angew. Chem., Int. Ed. Engl. J. Inf. Storage Process. Syst. 21 (Suppl. 3), 369 (1982).
30. W. H. Breckenridge, in Dynamics of the Excited State, edited by, K. P. Lawley, (Wiley, New York, 1982), p. 325.
31. G. A. Ozin, J. G. McCaffrey, and W. Weltner, Pure Appl. Chem. 56, 111 (1984).
32. G. A. Ozin, S. A. Mitchell, and J. García-Prieto, Angew. Chem., Int. Ed. Engl. 0570-0833 10.1002/anie.198203801 21, 380 (1982); G. A. Ozin, S. A. Mitchell, and J. García-Prieto, Angew. Chem., Int. Ed. Engl., 21 (Suppl. 5), 785 (1982).
33. G. A. Ozin, S. A. Mitchell, and J. García-Prieto, Angew. Chem., Int. Ed. Engl. 0570-0833 10.1002/anie.198203801 21, 380 (1982); G. A. Ozin, S. A. Mitchell, and J. García-Prieto, Angew. Chem., Int. Ed. Engl., 21 (Suppl. 5), 785 (1982).
34. G. A. Ozin, S. A. Mitchell, and J. García-Prieto, J. Phys. Chem. 86, 473 (1982).
35. T. T. Tsong, T. J. Kinkus, and C. F. Ai, J. Chem. Phys. 78, 4763 (1983).
36. T. T. Tsong and T. J. Kinkus, J. Phys. Scr. 14, 201 (1983).
37. M. Guichemerre, G. Chambaud, and H. Stoll, Chem. Phys. 280, 71 (2002).
38. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. 86, 866 (1987).
39. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990).
40. A. Bergner, M. Dolg, W. Kuechle, H. Stoll, and H. Preuss, Mol. Phys. 80, 1431 (1993).
41. Cf. also the database of the energy-consistent pseudopotentials at http://www.theochem.uni-stuttgart.de/pseudopotentials
42. M. Dolg, Ph.D. thesis, Stuttgart University, 1989.
43. H. Stoll, B. Metz, and M. Dolg, J. Comput. Chem. 23, 767 (2002).
44. P. Schwerdtfeger, J. R. Brown, J. K. Laerdahl, and H. Stoll, J. Chem. Phys. 113, 7110 (2000).
45. A. A. Bagatur'yants, A. A. Safonov, H. Stoll, and H.-J. Werner, J. Chem. Phys. 109, 3096 (1998).
46. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
47. A. J. Werner, P. J. Knowles, R. D. Amos, MOLPRO, Further details at http://www.molpro.net/
48. C. L. Collins, K. G. Dyall, and H. F. Schaeffer III, J. Chem. Phys. 102, 2024 (1995), and references therein.
49. J. Y. Seto, Z. Morbi, F. Charron, S. K. Lee, P. F. Bernath, and R. J. Le Roy, J. Chem. Phys. 110, 11756 (1999).
50. A. Avramopoulos, V. E. Ingamells, M. G. Papadopoulos, and A. J. Sadlej, J. Chem. Phys. 114, 198 (2001).
51. G. A. Ozin and C. Gracie, J. Phys. Chem. 88, 643 (1984).
52. J. Senekowitsch, Ph.D. thesis, University of Frankfurt, 1988.
53. K. P. Huber and G. Herzberg, in Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure, Vol. IV (Van Nostrand Reinhold, New York, 1979).
54. L. Andrews, X. Wang, and L. Manceron, J. Chem. Phys. 114, 1559 (2001).
55. S. Li, R. J. Van Zee, W. Weltner, Jr., M. G. Cory, and M. C. Zerner, J. Chem. Phys. 106, 2055 (1997).
56. J. R. Barron, A. R. Kelley, and R. Liu, J. Chem. Phys. 108, 1 (1998).