Scalar-relativistic density functional and ab initio pseudopotential study of zero-valent d and f metal bis-n6-benzene sandwich complexes M(C6H6)2 (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U)

International Journal of Quantum Chemistry

Volumn 80, Issue 2, 2000, Pages 201-209

  Hong, Gongyi ^a,d   Dolg, Michael ^b   Lemin, L I ^c  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^b PEKING UNIVERSITY   (China)

^c UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^d UNIVERSITY OF BONN   (Germany)

Author keywords

Benzene complexes; Density functional; Pseudopotentials

Indexed keywords

APPROXIMATION THEORY; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; NITROGEN COMPOUNDS;

DENSITY FUNCTIONAL THEORY (DFT); PSEUDOPOTENTIALS; THERMOCHEMICAL STABILITY; ZERO-ORDER REGULAR APPROXIMATION (ZORA) HAMILTONIAN SYSTEM;

ORGANOMETALLICS;

EID: 0034298701     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461x(2000)80:2<201::aid-qua14>3.0.co;2-7     Document Type: Article

References (37)

1. King, W. A.; Di Bella, S.; Lanza, G.; Khan, K.; Duncalf, D. J.; Cloke, F. G. N.; Fragala, I. L.; Marks, T. J. J Am Chem Soc 1996,118,627-635.
2. Di Bella, S.; Lanza, G.; Fragala, I. L.; Marks, T. J. Organometallics 1996,15,3985-3989.
3. Hong, G.; Schautz, F.; Dolg, M. J Am Chem Soc 1999, 121, 1502-1512.
4. Cloke, F. G. N., May and July 1999, personal communications.
5. Lu, H.; Li, L. Theor Chem Acc 1999,102,121-126.
6. Li, J.; Bürsten, B. E. J Am Chem Soc 1999,121,10243-10244.
7. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
8. Pyykko, P. Chem Rev 1988,88,563-594.
9. Van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J Chem Phys 1993,99,4597-4610.
10. Chang, C; Pélissier, M.; Durand, P. Phys Scr 1986, 34, 394404.
11. Heully, J.-L.; Lindgren, I.; Lindroth, E.; Lundqvist, S.; Mârtensen-Pendrill, A. M. J Phys B 1986,19,2799-2815.
12. Van Leeuwen, R.; van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J Chem Phys 1994,101,1272-1289.
13. Van Wiillen, Ch. J Chem Phys 1998,109,392-399.
14. Van Lenthe, E.; Ehlers, A.; Baerends, E. J. J Chem Phys 1999, 110,8943-8953.
15. Van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J Chem Phys 1994,101,9783-9792.
16. Hong, G.; Liu, W.; Li, L. Acta Scient Nat Univer Pékin 1996, 32,172; Hong, G.; Li, L. Chinese J Chem 1996,14,289; Li, L.; Hong, G. Int J Quant Chem 1994, 49, 343; Wang, F; Hong, G.; Li, L. Chem Phys Lett 2000,316,318-323.
17. Vosko, S. J.; Wilk, L.; Nusair, M. Can J Phys 1980, 58,12001211.
18. Becke, A. D. Phys Rev A1988,38,3098-3100.
19. Perdew, J. P. Phys Rev B 1986,33,8822-8824; Erratum, Ibid. 1986 34,7406.
20. De Castro, E. V. R.; Jörg, F. E. J Chem Phys 1998,108,5225.
21. Baerends, E. J.; Snijders, J. G. Amsterdam Density Functional (ADF) 2.3; Theoretical Chemistry, Vrijie University, Amsterdam, Netherlands, 1997.
22. Becke, A. D. J Chem Phys 1988,88,2547-2553.
23. Krack, M.; Köster, A. M. J Chem Phys 1998,108,3226-3234.
24. Delley, B. J Chem Phys 1990,92,508-517.
25. Hong, G.; Li, L. The Third China-Japan Symposium on Theoretical Chemistry, poster contribution P64,1994.
26. Werner, H.-J.; Knowles, P.; Almlöf, J.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R. M.; Stone, A. J.; Taylor, P. R. MOLPRO, version 1996.
27. Hampel, C.; Peterson, K.; Wemcr, H.-J. Chem Phys Le 1992, 190,1-12.
28. Dolg, M.; Stoll, H.; Preuß, H. J Chem Phys 1989, 90, 17301734; Küchle, W.; Dolg, M.; Stoll, H.; Preuß, H. J Chem Phys 1994,100,7535-7542.
29. Dolg, M.; Stoll, H.; Savin, A.; Preuß, H. Theor Chim Acta 1989, 75,173-194; Dolg, M.; Stoll, H.; Preuß, H. Theor Chim Acta 1993,85,441-450.
30. Bergner, A.; Dolg, M.; Küchle, H.; Stoll, H.; Preuß, H. Mol Phys 1993,80,1431-1441.
31. Baerends, E. J.; Branchadell, V.; Sodupe, M. Chem Phys Lett 1997,265,481-489.
32. Cloke, F. G. N.; Khan, K.; Perutz, R. N. J Chem Soc Chem Commun 1991,1372-1373.
33. Brennan, J. G.; Cloke, F. G. N.; Sameh, A. A.; Zalkin, A. J Chem Soc Chem Commun 1987,1668-1669.
34. Cloke, F. G. N.; Läppert, M. F.; Lawless, G. A.; Swain, A. C. J Chem Soc Chem Commun 1987,1666-1667.
35. Ahlrichs, R.; et al., TURBOMOLE, Version 4; Lehrstuhl für Theoretische Chemie, Universität Karlsruhe, Germany, 1997.
36. Dolg, M.; Stoll, H. In Handbook on the Physics and Chemistry of Rare Earths, Vol. 22; Elsevier: Amsterdam, 1996; pp. 607-729.
37. Pepper, M; Bürsten, B. C. Chem Rev 1991,91,719-741.