A density functional study on the geometries and bond dissociation energies of Mo(CO) n + (n = 1-6) compounds

Acta Chimica Sinica

Volumn 58, Issue 8, 2000, Pages 962-970

  Zhang, Yong Fan ^a   Xiang, Sheng Chang ^a   Li, Jun Qian ^a  

^a FUZHOU UNIVERSITY   (China)

Author keywords

Bond dissociation energy; Density functional method; Mo(Co) n + (n = 1 6) compounds; Natural bond orbital

Indexed keywords

EID: 0042415461     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (14)

1. Q. Fei, Y. Xin, S.H. Yang, H. Gao, L.S. Sheng, Y.W. Zhang, S.Q. Yu, J. Chem. Phys., 1997, 107, 4911.
2. Y.J. Chen, C.L. Liao, C.Y. Ng, J. Chem. 1997, 107, 4527.
3. F.A. Khan, D.E. Clemmer, R.H. Schultz, P.B. Armentrout, J. Phy. Chem., 1993, 97, 1978.
4. R.H. Schultz, K.C. Crellin, P.B. Armentrout, J. Am. Chem. Soc., 1991, 113, 8590.
5. W.Yu, X. Liang, R.B. Freas, J. Phys. Chem., 1991, 95, 3600.
6. L.A. Barnes, M. Rosi, C.W. Bauschlicher, J. Chem. Phys., 1990, 93, 609.
7. J. Li, G. Schreckenbach, T. Ziegler, J. Phys. Chem., 1994, 98, 4838.
8. A. Ricca, C.W. Bauschlicher, J. Phys. Chem., 1995, 99, 5922.
9. K.D. Dobbs, W.J. Hehre, J. Comp. Chem., 1987, 8, 880.
10. E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev., 1988, 88, 899.
11. Gaussian 94, Revision D. 2, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Allaham, V.G. Zakizewski, J.V. Ortiz, J.B. Foresman, J. Goslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Concerts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head - Gordon, C. Gonzalez, J.A. Pople, Gaussian, Inc. Pittsburgh PA, 1995.
12. K.P. Huber, G. Herzberg, "Constants of Diatomic Molecules", Van Nostrand - Reinhold, New York, 1979.
13. A. Jost, B. Rees, Acta Crystollogr., 1975, B31, 2649.
14. J.B. Foresman, A. Frisch, "Exploring Chemistry with Electronic Structure Methods" 2nd Edn., Gaussian, Inc., p. 64.