Quantum chemical study of the geometric and electronic structure of the FeC2 molecule

Chemical Physics Letters

Volumn 310, Issue 5-6, 1999, Pages 515-522

  Arbuznikov, Alexei V ^a   Hendrickx, Marc ^a   Vanquickenborne, Luc G ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000142585     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(99)00740-X     Document Type: Article

References (29)

1. Guo B.C., Kerns K.P., Castleman A.W. Jr. Science. 255:1992;1411.
2. Pilgrim J.S., Duncan M.A. J. Am. Chem. Soc. 115:1993;6958.
3. Reddy B.V., Khanna S.N. Chem. Phys. Lett. 209:1993;104.
4. Lin Z., Hall M.B. J. Am. Chem. Soc. 115:1993;11165.
5. I. Dance, J. Chem. Soc., Chem. Commun. (1992) 1779.
6. Drechsler G., Bäßmann C., Boesl U., Schlag E.W. Z. Naturforsch. 49a:1994;1256.
7. P.E.M. Siegbahn, in: I. Prigogine, S.A. Rice (Eds.), Advances in Chemical Physics, vol. XCIII, Wiley, New York, 1996, p. 333.
8. Roszak S., Balasubramanian K. J. Phys. Chem. A. 101:1997;2666.
9. Sumathi R., Hendrickx M. Chem. Phys. Lett. 287:1998;496.
10. Reddy B.V., Khanna S.N. J. Phys. Chem. 98:1994;9446.
11. Cao Z. J. Mol. Struct. (THEOCHEM). 365:1996;211.
12. Nash B.K., Rao B.K., Jena P. J. Chem. Phys. 105:1996;11020.
13. Fan J., Wang L.-S. J. Phys. Chem. 98:1994;11814.
14. Becke A.D. J. Chem. Phys. 98:1993;5648.
15. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
16. Wachters A.J.H. J. Chem. Phys. 52:1970;1033.
17. Bauschlicher C.W. Jr., Langhoff S.R., Barnes L.A. J. Chem. Phys. 91:1989;2399.
18. Dunning T.H. Jr. J. Chem. Phys. 53:1970;2823.
19. GAUSSIAN 98, Revision A.5, 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, 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, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Pittsburgh, PA, 1998.
20. B.O. Roos, in: K.P. Lawley (Ed.), Ab Initio Methods in Quantum Chemistry, Wiley, New York, 1987, p. 399.
21. B.O. Roos, K. Andersson, M.P. Fülscher, P.-Å. Malmqvist, L. Serrando-Andrés, in: Advances in Chemical Physics, vol. XCIII, Wiley, New York, 1996, p. 219.
22. Pierloot K., Dumez B., Widmark P.-O., Roos B.O. Theor. Chim. Acta. 90:1995;87.
23. MOLCAS, Version 4.1., K. Andersson, M.R.A. Blomberg, M.P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, P. Neogrády, J. Olsen, B.O. Roos, A.J. Sadlej, M. Schütz, L. Seijo, L. Serrando-Andrés, P.E.M. Siegbahn, P.-O. Widmark, Lund University, Sweden, 1998.
24. Skell P.S., Jackman L.M., Ahmed S., McKee M.L., Shevlin P.B. J. Am. Chem. Soc. 111:1989;4422.
25. Bauschlicher C.W. Jr., Langhoff S.R. J. Chem. Phys. 87:1987;2919.
26. Pierloot K., Tsokos E., Roos B.O. Chem. Phys. Lett. 214:1993;583.
27. K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure, vol. IV, Constants of Diatomic Molecules, Van Nostrand Reinhold, New York, 1979.
28. Hutter J., Lüthi H.P., Diederich F. J. Am. Chem. Soc. 116:1994;750.
29. C.E. Moore, Atomic Energy Levels, Vol. I, Circular of the National Bureau of Standards 467, US Government Printing Office, Washington, DC, 1949.