Density functional theory study of the interaction of carbon monoxide with the second-row transition-metal dimers

Chemical Physics

Volumn 354, Issue 1-3, 2008, Pages 32-37

  Jiang, Ling ^a   Xu, Qiang ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Basis set effect; Carbon monoxide; Density functional calculations; Periodic trend; Transition metal dimers

Indexed keywords

EID: 56949101337     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2008.08.016     Document Type: Article

References (43)

1. Lombardi J.R., and Davis B. Chem. Rev. 102 (2002) 2431
2. Burda C., Chen X., Narayanan R., and El-Sayed M.A. Chem. Rev. 105 (2005) 1025
3. Barth J.V., Costantini G., and Kern K. Nature 437 (2005) 671
4. Cotton F.A., Wilkinson G., Murillo C.A., and Bochmann M. Advanced Inorganic Chemistry. sixth edn. (1999), Wiley, New York
5. Calderazzo F. In: King R.B. (Ed). Encyclopedia of Inorganic Chemistry (1994), Wiley, Chichester 560575
6. Colton R., and McCormick M.J. Coord. Chem. Rev. 31 (1980) 1
7. Herrmann W.A., Biersack H., Ziegler M.L., Weidenhammer K., Siegel R., and Rehder D. J. Am. Chem. Soc. 103 (1981) 1692
8. Jiang L., and Xu Q. J. Am. Chem. Soc. 127 (2005) 42
9. Jiang L., and Xu Q. J. Phys. Chem. A 110 (2006) 5636
10. Xu Q., Jiang L., and Zou R.Q. Chem. Eur. J. 12 (2006) 3226
11. Zhou M.F., Jin X., and Li J. J. Phys. Chem. A 110 (2006) 10206
12. Jin X., Jiang L., Xu Q., and Zhou M.F. J. Phys. Chem. A 110 (2006) 12585
13. Jiang L., Jin X., Zhou M.F., and Xu Q. J. Phys. Chem. A 112 (2008) 3627
14. Jiang L., and Xu Q. J. Chem. Phys. 128 (2008) 124317
15. Becke A.D. Phys. Rev. A 38 (1988) 3098
16. Perdew J.P. Phys. Rev. B 33 (1986) 8822
17. Lee C., Yang E., and Parr R.G. Phys. Rev. B 37 (1988) 785
18. Becke A.D. J. Chem. Phys. 98 (1993) 5648
19. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
20. McLean A.D., and Chandler G.S. J. Chem. Phys. 72 (1980) 5639
21. Huzinaga S. J. Chem. Phys. 42 (1965) 1293
22. Dunning T.H. J. Chem. Phys. 53 (1970) 2823
23. Dunning T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry vol. 3 (1977), Plenum Press, New York 1-27
24. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
25. Andrae D., Haeussermann U., Dolg M., Stoll H., and Preuss H. Theor. Chim. Acta 77 (1990) 123
26. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.04, Gaussian, Inc., Pittsburgh PA, 2003.
27. Tremblay B., Gutsev G., Manceron L., and Andrews L. J. Phys. Chem. A 106 (2002) 10525
28. Zhou M.F., and Andrews L. J. Phys. Chem. A 103 (1999) 6956
29. Mineva T., Russo N., and Freund H.J. J. Phys. Chem. A 105 (2001) 10723
30. Tremblay B., Manceron L., Gutsev G., Andrews L., and Partridge III H. J. Chem. Phys. 117 (2002) 8479
31. Zhou M.F., and Andrews L. J. Am. Chem. Soc. 121 (1999) 9171
32. Zhou M.F., and Andrews L. J. Phys. Chem. A 103 (1999) 7773
33. Rochefort A., and Fournier R. J. Phys. Chem. 100 (1996) 13506
34. Schultz N.E., Gherman B.F., Cramer C.J., and Truhlar D.G. J. Phys. Chem. B 110 (2006) 24030
35. Jiang L., and Xu Q. J. Phys. Chem. A 110 (2006) 11488
36. Moon D.W., Bernasek S.L., Dwyer D.J., and Gland J.L. J. Am. Chem. Soc. 107 (1985) 4363
37. Sinn N.D., and Madey T.E. Phys. Rev. Lett. 53 (1984) 2481
38. Hoffmann F.M., and de Paola R.A. Phys. Rev. Lett. 52 (1984) 1697
39. Tang S.L., Beckerle J.D., Lee M.B., and Ceyer S.T. J. Chem. Phys. 84 (1986) 6488
40. Steinruch H.P., Winkler A., and Rendulic K.D. Surf. Sci. 152 (1985) 323
41. Pavao A.C., Guimaraes T.C., Lie S.K., Taft C.A., and Lester Jr. W.A. J. Mol. Struct. (THEOCHEM) 458 (1999) 99 and references therein
42. Liu Z.P., and Hu P. J. Am. Chem. Soc. 125 (2003) 1985
43. Crawford P., and Hu P. J. Chem. Phys. 126 (2007) 194706