Application of density functional theory/Hartree-Fock hybrid methods. Geometries and bond dissociation energies of Al+ complexes

Chemical Physics Letters

Volumn 250, Issue 3-4, 1996, Pages 387-392

  Stöckigt, Detlef ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030101172     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00024-3     Document Type: Article

References (35)

1. [1] A.H. Cowly and R.A. Jones, Angew. Chem. 101 (1989) 1235.
2. [2] J. Sauer, P. Ugliengo, E. Garrone and V.R. Saunders, Chem. Rev. 94 (1994) 2095.
3. [3] May issue of Chem. Rev. (1995).
4. [4] K. Ziegler, E. Holzkamp, H. Breil and H. Martin, Angew. Chem. 67 (1955) 541.
5. [5] T. Natta, Macromol. Chem. 16 (1955) 213.
6. [6] T. Ziegler, Chem. Rev. 91 (1991) 651.
7. [7] N.H. March, Electron density theory of atoms and molecules (Academic Press, New York, 1992).
8. [8] V. Tschinke and T. Ziegler, Theoret. Chim. Acta 81 (1991) 651.
9. [9] A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
10. [10] L.A. Curtiss, K. Raghavachari, G.W. Trucks and J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
11. [11] S.F. Smith, J. Chandrsekhar and W.L. Jorgensen, J. Phys. Chem. 87 (1983). 1898.
12. [12] M. Sodupe and C.W. Bauschlicher Jr., Chem. Phys. Letters 181 (1991) 321.
13. [13] O. Mó, M. Yáñez, A. Total, J. Tortajada and J.P. Morizur, J. Phys. Chem. 97 (1993) 5553.
14. [14] M. Alcamí, O. Mó and M. Yáñez, J. Mol. Struct. (THEO-CHEM) 234 (1991) 357.
15. [15] J. Hrušák, D. Stöckigt and H. Schwarz, Chem. Phys. Letters 221 (1994) 518.
16. [16] D. Stöckigt, Ph.D. Thesis, Technische Universität Berlin, D83, Berlin (1994).
17. [17] D. Stöckigt, M.C. Holthausen, W. Koch and H. Schwarz, J. Phys. Chem. 99 (1995) 5950.
18. [18] N.F. Dalleska, B.L. Tjelta and P.B. Armentrout, J. Phys. Chem. 98 (1994) 4191.
19. [19] J.S. Uppal and R.H. Staley, J. Am. Chem. Soc. 104 (1982) 1235.
20. [20] 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. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, and J.A. Pople, GAUSSIAN 94, Revision B.3 (Gaussian, Pittsburgh, 1995).
21. [21] S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58 (1980) 1200, and references therein.
22. [22] P.J. Stephens, F.J. Devlin, C.F. Chabalowski and M.J. Frisch, J. Phys. Chem. 98 (1994) 11623.
23. [23] V. Barone, Chem. Phys. Letters 226 (1994) 392.
24. [24] G.J. Laming, V. Termath and N.C. Handy, J. Chem. Phys. 99 (1993) 5612.
25. [25] K. Suchardt, D. Feller and the ECCÈ Team, The EMSL Project (Pacific Northwest Laboratory, 1994).
26. [26] G.J. Laming, V. Termath and N.C. Handy, J. Chem. Phys. 99 (1993) 8765.
27. [27] V. Barone, J. Chem. Phys. 101 (1994) 6834.
28. [28] C.W. Bauschlicher Jr. and H. Partridge, Chem. Phys. Letters 240 (1995) 533.
29. [29] M.C. Holthsausen, C. Heinemann, H.C. Cornehl, W. Koch and H. Schwarz, J. Chem. Phys. 102 (1995) 4931.
30. [30] C.E. Moore, Atomic energy levels, NSRDS-NBS, 35/V.I (US GPO, Washington, 1971).
31. [31] G.J. Laming, N.C. Handy and R.D. Amos, Mol. Phys. 80 (1993) 1121.
32. [32] A.E. Reed, L.A. Curtiss and F. Weinhold, Chem. Rev. 88 (1988) 899.
33. [33] A.D. Becke, J. Chem. Phys. 98 (1993) 1372.
34. [34] G. Vacek, B.J. DeLeuw and H.F. Schaefer III, J. Chem. Phys. 98 (1993) 8704.
35. [35] L.R. Brock and M.A. Duncan, J. Chem. Phys. 99 (1995) 16571.