Ab Initio Comparison of the (MX2)2 Dimers (M = Zn, Cd, Hg; X = F, Cl, H) and Study of Relativistic Effects in Crystalline HgF2

Inorganic Chemistry

Volumn 33, Issue 21, 1994, Pages 4718-4722

  Kaupp, Martin ^a   von Schnering, Hans Georg ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0343298761     PISSN: 00201669     EISSN: 1520510X     Source Type: Journal    
DOI: 10.1021/ic00099a023     Document Type: Article

References (44)

1. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley: New York, 1988
2. Greenwood, N. N.; Eamshaw, A. Chemistry of the Elements; Pergamon Press: Oxford, England, 1984
3. Wells, A. F. Structural Inorganic Chemistry, 5th ed., Clarendon Press: Oxford, England, 1984
4. Aylett, B. J. In Comprehensive Inorganic Chemistry; Trotman-Dickenson, A. F., Ed.; Pergamon Press: Oxford, England, 1973; Vol. 3
5. Prince, R. H. in Comprehensive Coordination Chemistry; Wilkinson, G., Ed.; Pergamon Press: Oxford, England, 1987; Vol. 5 (Zn, Cd)
6. Brodersen, K.; Hummel, H.-U. In Comprehensive Coordination Chemistry; Wilkinson, G., Ed.; Pergamon Press: Oxford, England, 1987; Vol. 5 (Hg)
7. Grdenic, D. Q. Rev. Chem. Soc. 1965, 19, 303
8. Dean, P. A. W. Prog. Inorg. Chem. 1978, 24, 109.
9. Grdenic, D. In Structural Studies of Molecular Biological Interest; Dodson, G., Glusker, J. P., Sayre, D., Eds.; Clarendon Press: Oxford, England, 1981
10. Levason, W.; McAuliffe, C. A. In The Chemistry of Mercury; McAuliffe, C. A., Ed., Macmillan: London, 1977
11. Kaupp, M.; von Schnering, H. G. Inorg. Chem. 1994, 33, 2555
12. Bulanov, A. D.; Verkoturov, E. N.; Makarov, A. V.; Pronchetov, A. N. Vysokochist. Veskchestva 1991, 5
13. Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory, Wiley: New York, 1986
14. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866
15. Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123
16. Kaupp, M.; von Schnering, H. G. Angew. Chem. 1993, 105, 952.
17. Kaupp, M.; von Schnering, H. G. Angew. Chem., Int. Ed. Engl. 1993, 32, 861
18. Kaupp, M.; Dolg, M.; Stoll, H.; von Schnering, H. G. Inorg. Chem. 1994, 33, 2122
19. Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431
20. Kaupp, M.; Schleyer, P. V. R.; Stoll, H.; Preuss, H. J. Am. Chem. Soc. 1991,113, 6012
21. Huzinaga, S., Ed. Gaussian Basis Sets for Molecular Calculations; Elsevier: New York, 1984
22. Dunning, T. H.; Hay, P. J. In Methods of Electronic Structure Theory, Modem Theoretical Chemistry; Schaefer III, H. F., Ed.; Plenum Press: New York, 1977; Vol. 3
23. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968
24. Paldus, J.; Cizek, J.; Jeziorski, B. J. Chem. Phys. 1989, 90, 4356
25. Paldus, J.; Cizek, J.; Jeziorski, B. J. Chem. Phys. 1990, 93, 1485.
26. Raghavachari, K.; Head-Gordon, M.; Pople, J. A. J. Chem. Phys. 1990, 93, 1486
27. Almlöf, J.; Taylor, P. R. J. Chem. Phys. 1987, 86, 4070
28. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007
29. Boys, S. F.; Bemardi, F. Mol. Phys. 1970, 19, 553
30. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. I.; DeFrees, D. J.; Baker, J.; Stewart, J. P.; Pople, J. A. Gaussian 92, Revision A. Gaussian, Inc., Pittsburgh PA, 1992
31. Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry; Springer: Berlin, 1988
32. Ebert, F.; Woitinek, H. Z. Allg. Anorg. Chem. 1933, 210, 269
33. Hund, F.; Lieck, K. Z. Allg. Anorg. Chem. 1952, 271, 17.
34. Haendler, H. M.; Bernard, W. J. J. Am. Chem. Soc. 1951, 73, 5218
35. Schwerdtfeger, P.; Boyd, P. D. W.; Brienne, S.; McFeaters, J.; Dolg, M.; Liao, M.-S.; Schwarz, W. H. E. Inorg. Chim. Acta 1993, 213, 233
36. Pyykkö, P. Chem. Rev. 1988, 88, 563
37. Al-Juaid, S. S.; Eabom, C.; Habtemariam, A.; Hitchcock, P. B.; Smith, J. D.; Tavakkoli, K.; Webb, A. D. J. Organomet. Chem. 1993, 462, 45
38. Pyykkö, P.; Li, J.; Runeberg, N. Chem. Phys. Lett. 1994, 218, 133
39. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736.
40. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899
41. Pauling, L. The Nature of the Chemical Bond, 3rd ed.; Cornell University Press: Ithaca, NY, 1960
42. Ziegler, T.; Snijders, J. G.; Baerends, E. J. Chem. Phys. Lett. 1980, 75, 1.
43. Kaupp, M.; von Schnering, H. G. Inorg. Chem., in press
44. March, J. Advanced Organic Chemistry, 3rd ed.; Wiley: New York, 1985