Ab initio study of the lanthanide and actinide contraction

Journal of Physical Chemistry A

Volumn 101, Issue 38, 1997, Pages 7128-7133

  Kuchle W ^a   Dolg, M ^a   Stoll, H ^b  

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

^b UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTINIDES; CALCULATIONS; CORRELATION METHODS; ELECTRONS; LANTHANUM COMPOUNDS; MIXING; MOLECULAR DYNAMICS; QUANTUM THEORY;

COUPLED CLUSTER METHOD; LANTHANIDE;

REACTION KINETICS;

EID: 0031234170     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970920c     Document Type: Article

References (28)

1. Shannon, R. D. Acta Crystallogr. A 1976, 32, 751.
2. Bagus, P. S.; Lee, Y. S.; Pitzer, K. S. Chem. Phys. Lett. 1975, 33, 408.
3. Seth, M.; Dolg, M.; Fulde, P.; Schwerdtfeger, P. J. Am. Chem. Soc. 1994, 117, 6597.
4. Pyykkö, P. Phys. Scr. 1979, 20, 647.
5. Wang, S. G.; Schwarz, W. H. E. J. Phys. Chem. 1995, 99, 11687.
6. Dolg, M.; Stoll, H.; Savin, A.; Preuss, H. Theor. Chim. Acta 1989, 75, 173.
7. Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1993, 85, 441.
8. Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1994, 100, 7535.
9. The basis sets can be found together with the corresponding pseudopotential parameters under http://www.theochem.uni-stuttgart.de/ pseudopotentiale.html. Additional diffuse functions may be obtained from the authors upon request.
10. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
11. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
12. Pitzer, R. M.; Winter, N. J. Phys. Chem. 1988, 92, 3061.
13. Chang, A.; Pitzer, R. M. J. Am. Chem. Soc. 1989, 111, 2500.
14. Program system COLUMBUS Shepard, R.; Shavitt, I.; Pitzer, R. M.; Comeau, D. C.; Pepper, M.; Lischka, H.; Szalay, P. G.; Ahlrichs, R.; Brown, F. B.; Zhao, J.-G. Int. J. Quantum Chem. Symp. 1988, 22, 149.
15. MOLPRO is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J., with contributions from Almlöf, J.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R. M.; Stone, A. J.; and Taylor, P. R.
16. Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
17. Werner, H.-J.; Knowles, P. J. Theor. Chim. Acta 1990, 78, 175.
18. Häser, M.; Ahlrichs, R. J. Comput. Chem. 1989, 10, 104.
19. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
20. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89.
21. Dolg, M. Unpublished.
22. Hess, B. A. Phys. Rev. A 1986, 33, 3742.
23. Dolg, M.; Stoll, H. In Handbook of Physics and Chemistry of Rare Earths; Elsevier: Amsterdam, 1996; Vol. 22, Chapter 152.
24. Zmbov, K. F.; Margrave, J. L. Adv. Chem. 1968, 72, 287.
25. Das, K. K.; Balasubramanian, K. Chem. Phys. Lett. 1990, 172, 372.
26. Ram, R. S.; Bernath, P. F. J. Chem. Phys. 1996, 104, 6444.
27. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules; Van Nostrand: New York, 1979.
28. Dulick, M.; Murad, E.; Barrow, R. F. J. Chem. Phys. 1986, 85, 385.