The electronic spectroscopy of transition metal di-hydrides H2M(CO)4 (M = Fe,Os): A theoretical study based on CASSCF/MS-CASPT2 and TD-DFT

Physical Chemistry Chemical Physics

Volumn 5, Issue 14, 2003, Pages 2948-2953

  Vallet, V ^a,b   Bossert, J ^a   Strich, A ^a   Daniel, C ^a  

^a UNIVERSITÉ DE STRASBOURG   (France)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONYL DERIVATIVE; IRON DERIVATIVE; LIGAND; OSMIUM DERIVATIVE; TRANSITION ELEMENT;

AB INITIO CALCULATION; ABSORPTION; ANALYTIC METHOD; ARTICLE; DENSITY; ELECTRON; ENERGY; EXCITATION; LIGAND BINDING; OSCILLATION; PHASE TRANSITION; PHOTOREACTIVITY; QUALITATIVE ANALYSIS; SPECTROSCOPY; THEORETICAL STUDY;

EID: 0041870836     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b303239f     Document Type: Article

References (60)

1. P. Hohenberg and W. Kohn, Phys. Rev B., 1964, 136, 864.
2. W. Kohn and L. J. Sham, Phys. Rev A., 1965, 140, 1133.
3. J. A. Pople, P. M. W. Gill and B. G. Johnson, Chem. Phys. Lett., 1992, 199, 557.
4. Computational Transition Metal Chemistry Special Issue, ed. E. R. Davidson, Chem. Rev., 2000, 100, 351.
5. K Morokuma, Philos. Trans. R. Soc. London. Ser. A, 2002, 360, 1149.
6. T. Kerdcharoen and K. Morokuma, Chem. Phys. Lett., 2002, 355(3-4), 257.
7. D. V. Deubel and T. Ziegler, Organometallics, 2002, 21, 1603.
8. E. J. Baerends, G. Ricciardi, A. Rosa and S. J. A. van Gisbergen, Coord. Chem. Rev., 2002, 230(1-2), 5.
9. M. M. Rohmer, A. Strich, M. Bénard and J. P. Malrieu, J. Am. Chem. Soc., 2001, 123, 9126.
10. T. Ziegler, V. Tschinke, L. Fan and A. D. Becke, J. Am. Chem. Soc., 1989, 111, 9177.
11. M. Torrent, M. Solȧ and G. Frenking, Organometallics, 1999, 18, 2801.
12. M. Turki, C. Daniel, S. Zális, A. Vlček, Jr., J. Van Slageren and D. J. Stufkens, J. Am. Chem. Soc., 2001, 123, 11431.
13. J. Bossert, N. Ben Amor, A. Strich and C. Daniel, Chem. Phys. Lett., 2001, 342, 617.
14. J. Full, L. González and C. Daniel, J. Phys. Chem. A, 2001, 105, 184.
15. O. Kühn, M. R. D. Hachey, M. M. Rohmer and C. Daniel, Chem. Phys. Lett., 2000, 322, 199.
16. (a) B. O. Roos, P. R. Taylor and P. E. M. Siegbahn, Chem. Phys., 1980, 48, 157;
17. (b) H. J. Werner and P. J. Knowles, J. Chem. Phys., 1988, 89, 5803;
18. (c) K. Andersson, P.-A. Malmqvist, B. O. Roos, A. J. Sadlej and K. Wolinski, J. Phys. Chem., 1990, 94, 5483.
19. E. Runge and E. K. U. Gross, Phys. Rev. Lett., 1984, 52, 997; E. K. U. Gross and W. Kohn, Adv. Quantum Chem., 1990, 21, 255; M. E. Casida, Recent Advances in Density Functional Methods, World Scientific, Singapore, 1995.
20. E. Runge and E. K. U. Gross, Phys. Rev. Lett., 1984, 52, 997; E. K. U. Gross and W. Kohn, Adv. Quantum Chem., 1990, 21, 255; M. E. Casida, Recent Advances in Density Functional Methods, World Scientific, Singapore, 1995.
21. E. Runge and E. K. U. Gross, Phys. Rev. Lett., 1984, 52, 997; E. K. U. Gross and W. Kohn, Adv. Quantum Chem., 1990, 21, 255; M. E. Casida, Recent Advances in Density Functional Methods, World Scientific, Singapore, 1995.
22. K. Pierloot, J. O. A. De Kerpel, U. Ryde and B. O. Roos, J. Am. Chem. Soc., 1997, 119, 218; K. Pierloot, J. O. A. De Kerpel, U. Ryde, M. H. M. Olsson and B. O. Roos, J. Am. Chem. Soc., 1998, 120, 13 156.
23. K. Pierloot, J. O. A. De Kerpel, U. Ryde and B. O. Roos, J. Am. Chem. Soc., 1997, 119, 218; K. Pierloot, J. O. A. De Kerpel, U. Ryde, M. H. M. Olsson and B. O. Roos, J. Am. Chem. Soc., 1998, 120, 13 156.
24. A. Rosa, G. Ricciardi, E. J. Baerends, J. Van Slageren and S. J. A. Van Gisbergen, J. Phys. Chem. A, 2001, 105, 3311.
25. P. J. Hay, J. Phys. Chem. A, 2002, 106, 1634.
26. C. Adamo and V. Barone, Theor. Chem. Acc., 2000, 105, 169.
27. M. E. Casida, F. Gutierrez, J. Guan, F.-X. Gadea, D. R. Salahub and J.-P. Daudey, J. Chem. Phys., 2000, 113, 7062.
28. M. R. J. Hachey and C. Daniel, Inorg. Chem., 1998, 37, 1387.
29. D. Guillaumont, C. Daniel and A. Vlček, Jr., Inorg. Chem., 1997, 36, 1684.
30. I. Bruand-Cote and C. Daniel, Chem. Eur. J., 2002, 8, 1361.
31. D. Guillaumont and C. Daniel, J. Am. Chem. Soc., 1999, 121, 11 733.
32. R. L. Sweany, J. Am. Chem. Soc., 1981, 103, 2410.
33. 29 R. L. Sweany, personal communication.
34. 29 R. L. Sweany, personal communication.
35. J. Evans and J. R. Norton, J. Am. Chem. Soc., 1974, 96, 7577.
36. C. J. Eyermann and A. Chung-Phillips, J. Am. Chem. Soc., 1984, 106, 7437.
37. V. Jonas and W. Thiel, J. Chem. Phys., 1996, 105(9), 3636.
38. W. Wang and E. Weitz, J. Phys. Chem. A., 1997, 101, 2358; W. Wang, A. A. Narducci, P. G. House and E. Weitz, J. Am. Chem. Soc., 1996, 118, 8654.
39. W. Wang and E. Weitz, J. Phys. Chem. A., 1997, 101, 2358; W. Wang, A. A. Narducci, P. G. House and E. Weitz, J. Am. Chem. Soc., 1996, 118, 8654.
40. B. J. Drouin and S. G. Kukolich, J. Am. Chem. Soc., 1998, 120, 6774.
41. C. Soubra, Y. Oishi, T. A. Albright and H. Fujimoto, Inorg. Chem., 2001, 40, 620.
42. M. C. Heitz and C. Daniel, J. Am. Chem. Soc., 1997, 119, 8269.
43. EPCISO software V. Vallet, L. Maron, C. Teichteil and J. P. Flament, J. Chem. Phys., 2000, 113, 1391.
44. E. A. McNeill and F. R. Scholer, J. Am. Chem. Soc., 1977, 99, 6243.
45. S. G. Kukolich, S. M. Sickafoose and S. M. Breckenridge, J. Am. Chem. Soc., 1996, 118, 205.
46. F. Rakowitz, C. M. Marian and L. Seijo, J. Chem. Phys., 1999, 111, 10436; F. Rakowitz, C. M. Marian, L. Seijo and U. Wahlgren, J. Chem. Phys., 1999, 110, 3678.
47. F. Rakowitz, C. M. Marian and L. Seijo, J. Chem. Phys., 1999, 111, 10436; F. Rakowitz, C. M. Marian, L. Seijo and U. Wahlgren, J. Chem. Phys., 1999, 110, 3678.
48. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos, Theor. Chim. Acta, 1995, 90, 87.
49. B. O. Roos and K. Anderson, Chem. Phys. Lett., 1995, 245, 215.
50. M. Dolg, U. Wedig, H. Stoll and H. Preuss, J. Chem. Phys., 1987, 86, 866; D. Andrae, H. Haüssermann, M. Dolg, H. Stoll and H. Preuss, Theor. Chim. Acta, 1990, 77, 123.
51. M. Dolg, U. Wedig, H. Stoll and H. Preuss, J. Chem. Phys., 1987, 86, 866; D. Andrae, H. Haüssermann, M. Dolg, H. Stoll and H. Preuss, Theor. Chim. Acta, 1990, 77, 123.
52. T. H. Dunning, Jr. and P. J. Hay, in Modern Theoretical Chemistry, ed. H. F. Schaefer III, Plenum, New York, 1976, vol.3, p. 1.
53. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
54. J. C. Slater, Quantum Theory of Molecules and Solids, McGraw-Hill, New York, 1974, vol. 4.
55. A. D. Becke, Phys. Rev. A., 1988, 38, 3098.
56. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
57. K. Andersson, M. Barysz, A. Bernardsson, M. R. A. Blomberg, D. L. Cooper, M. P. Fülscher, C. de Graaf, B. A. Hess, G. Karlström, R. Lindh, P.-Å Malmqvist, T. Nakajima, P. Neogrády, J. Olsen, B. O. Roos, B. Schimmelpfennig, M. Schütz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn, J. Stålring, T. Thorsteinsson, V. Veryazov and P.-O. Widmark, MOLCAS Version 5.4, Lund University, Sweden, 2002.
58. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle and J. A. Pople, GAUSSIAN 98 (Revision A.7), Gaussian, Inc., Pittsburgh, PA, 1998.
59. M. E. Casida and D. R. Salahub, J. Chem. Phys., 2000, 113, 8918.
60. P. E. M. Siegbahn, Adv. Chem. Phys., 1996, 93, 333.