The Spectroscopy of HMn(CO)5: A CASSCF/MRCI and CASPT2 ab Initio Study

Inorganic Chemistry

Volumn 37, Issue 6, 1998, Pages 1387-1391

  Hachey, Michel R J ^a,b   Daniel, Chantai ^a  

^a UNIVERSITÉ DE STRASBOURG   (France)

^b UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000522231     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic9707523     Document Type: Article

References (24)

1. Blakney, G. B.; Allen, W. F. Inorg. Chem. 1971, 10, 2763.
2. Church, S. P.; Poliakoff, M.; Timney, J. A.; Turner, J. J. Inorg. Chem. 1983, 22, 3259.
3. Church, S. P.; Poliakoff, M.; Timney, J. A.; Turner, J. J. J. Am. Chem. Soc. 1981, 103, 7515.
4. Veillard, A.; Strich, A.; Daniel, C.; Siegbahn, P. E. M. Chem. Phys. Lett. 1987, 141, 329.
5. Daniel, C. J. Am. Chem. Soc. 1992, 114, 1625.
6. Wilms, M. P.; Baerends, E. J.; Rosa, A.; Stufkens, D. J. Inorg. Chem. 1997, 36, 1541.
7. Rosa, A.; Ricciardi, G.; Baerends, E. J.; Stufkens, D. J. Inorg. Chem. 1995, 34, 3425. Rosa, A.; Ricciardi, G.; Baerends, E. J.; Stufkens, D. J. Inorg. Chem. 1996, 35, 2886.
8. Rosa, A.; Ricciardi, G.; Baerends, E. J.; Stufkens, D. J. Inorg. Chem. 1995, 34, 3425. Rosa, A.; Ricciardi, G.; Baerends, E. J.; Stufkens, D. J. Inorg. Chem. 1996, 35, 2886.
9. Daniel, C.; Heitz, M. C.; Manz, J.; Ribbing, C. J. Chem. Phys. 1995, 102, 905.
10. Heitz, M. C.; Ribbing, C.; Daniel, C. J. Chem. Phys. 1997, 106, 1421.
11. Eyermann, C. J.; Chung-Phillips, A. J. Am. Chem. Soc. 1984, 106, 7437.
12. McLean, R. A. N. J. Chem. Soc., Dalton Trans. 1974, 1568.
13. McNeill, E. A.; Scholer, F. R. J. Am. Chem. Soc. 1977, 99, 6243.
14. Kukolich, S. G.; Sickafoose, S. M. Inorg. Chem. 1994, 33, 1217.
15. Wachlers, A. J. H. J. Chem. Phys. 1970, 52, 1033.
16. (a) The 14s9p5d primitive set of Wachter's was expanded by an additional s function (exponent 0.2735), d diffuse exponents, and two diffuse p by the even-tempered criterion of Raffeneti.
17. (b) Raffenetti, R. C.; Bardo, R. D.; Ruedenberg, K. In Energy Structure and Reactivitv: Smith, D. W., McRae, W. B., Eds.; Wiley: New York, 1973; p 164.
18. Huzinaga, S. Approximate Atomic Functions: Technical Report, University of Alberta: Alberta, Canada, 1971.
19. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
20. Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Kellö. V.; Lindh, R.; Malmqvist, P.-Å.; Noga, J.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Siegbahn, P. E. M.; Urban, M.; Widmark, P.-O. Molcas version 3; University of Lund: Sweden, 1994.
21. Roos, B. O.; Andersson, K. Chem. Phys. Lett. 1995, 245, 215.
22. Daniel, C.; Veillard, A. In Transition Metal Hydrides: Dedieu, A., Ed.; VCH Publisher; New York, 1991; p 235.
23. Moore, C. E. Atomic Energy Lerels: National Bureau of Standards Circular 467; U.S. Government Printing Office: Washington, DC, 1949; Vol. II.
24. Hall M. B. J. Am. Chem. Soc. 1975, 97, 2057.