A computational study on the reaction of yttrium with ketene

Journal of Molecular Structure: THEOCHEM

Volumn 761, Issue 1-3, 2006, Pages 83-88

  Li, Taohong ^a   Cheng, Weixian ^b   Liu, Jisong ^c   Xie, Xiaoguang ^b   Cao, Huai ^b  

^a SOUTHWEST FORESTRY UNIVERSITY   (China)

^b YUNNAN UNIVERSITY   (China)

^c KUNMING INSTITUTE OF PRECIOUS METALS   (China)

Author keywords

B3LYP; CCSD (T); Insertion; Ketene; Reaction mechanism; Yttrium

Indexed keywords

EID: 33645402130     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.01.006     Document Type: Article

References (33)

1. R.J. Noll, and J.C. Weisshaar J. Am. Chem. Soc. 116 1994 10288
2. J.J. Carroll, J.C. Weisshaar, P.E.M. Siegbahn, C.A.M. Wittborn, and M.R.A. Blomberg J. Phys. Chem. 99 1995 14388
3. J.J. Carroll, K.L. Haug, J.C. Weisshaar, M.R.A. Blomberg, P.E.M. Siegbahn, and M. Svensson J. Phys. Chem. 99 1995 13955
4. J.J. Carroll, and J.C. Weisshaar J. Phys. Chem. 100 1996 12355
5. R.J. Noll, and J.C. Weisshaar J. Phys. Chem. A 102 1998 386
6. M. Blomberg, S.S. Yi, R.J. Noll, and J.C. Weisshaar J. Phys. Chem. A 103 1999 7254
7. P.A. Willis, H.U. Stauffer, R.Z. Hinrichs, and H.F. Davis J. Phys. Chem. A 103 1999 3706
8. H.U. Stauffer, R.Z. Hinrichs, P.A. Willis, and H.F. Davis J. Chem. Phys. 111 1999 4101
9. H.U. Stauffer, R.Z. Hinrichs, J.J. Schroden, and H.F. Davis J. Phys. Chem. A 104 2000 1107
10. R.Z. Hinrichs, P.A. Willis, H.U. Stauffer, J.J. Schroden, and H.F. Davis J. Chem. Phys. 112 2000 4634
11. E.L. Reichert, S.S. Yi, and J.C. Weisshaar Int. J. Mass Spectrom. 195 2000 55
12. R.Z. Hinrichs, J.J. Schroden, and H.F. Davis J. Am. Chem. Soc. 125 2003 860
13. M. Porembski, and J.C. Weisshaar J. Phys. Chem. A 105 2001 6655
14. H.U. Stauffer, R.Z. Hinrichs, J.J. Schroden, and H.F. Davis J. Chem. Phys. 111 1999 10758
15. C.A. Bayse J. Phys. Chem. A 106 2002 4226
16. J.S. Kwiatkowski, and J. Leszczynski J. Mol. Struct. (Theochem) 342 1995 43
17. J.J. Schroden, M. Teo, and H.F. Davis J. Phys. Chem. A 106 2002 11695
18. A.D. Becke J. Chem. Phys. 98 1993 5648
19. C.Y. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
20. E.R. Davidson Chem. Rev. 100 2000 351
21. N. Goudbout, D.R. Salahub, J. Andzelm, and E. Wimmer Can. J. Chem. 70 1992 560
22. T.H. Li, X.G. Xie, S.L. Gao, C.M. Wang, W.X. Cheng, X.L. Pan, and H. Cao J. Mol. Struct. (Theochem) 724 2005 125
23. S.L. Gao, J.L. Xu, and X.G. Xie Chem. Phys. 312 2005 187
24. S.L. Gao, J.L. Xu, and X.G. Xie J. Mol. Struct. (Theochem) 724 2005 9
25. S.L. Gao, J.L. Xu, and X.G. Xie J. Mol. Struct. (Theochem) 717 2005 133
26. S.L. Gao, J.L. Xu, and X.G. Xie J. Mol. Struct. (Theochem) 715 2005 65
27. G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer J. Chem. Phys. 86 1987 2881
28. T.J. Lee, and J.E. Rice Chem. Phys. Lett. 150 1988 406
29. T.J. Lee, A.P. Rendell, and P.R. Taylor J. Chem. Phys. 94 1990 5463
30. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270
31. W.R. Wadt, and P.J. Hay J. Chem. Phys. 82 1985 284
32. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
33. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, J.M. Millam, S. Dapprich, 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, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.9, Gaussian Inc., Pittsburgh, PA, 1998.