The chemistry of the superheavy elements. II. the stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111

Journal of Chemical Physics

Volumn 109, Issue 10, 1998, Pages 3935-3943

  Seth, Michael ^a   Cooke, Fiona ^a   Schwerdtfeger, Peter ^a   Heully, Jean Louis ^b   Pelissier, Michel ^c  

^a UNIVERSITY OF AUCKLAND   (New Zealand)

^b CNRS   (France)

^c UNIVERSITÉ DE POITIERS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001594389     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476993     Document Type: Article

References (66)

1. F. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, 5th ed. (Wiley, New York, 1988).
2. (a) B. Fricke, Struct. Bonding (Berlin) 21, 89 (1975);
3. (b) For a recent review on the chemistry of transactinides see: V. Pershina, Chem. Rev. 96, 1977 (1996).
4. S. Hofmann, V. Ninov, F. P. Heßberger, P. Armbruster, H. Folger, G. Münzenberger, H. J. Schött, A. G. Popeko, A. V. Yeremin, A. N. Andreyev, S. Saro, R. Janik, and M. Leino, Z. Phys. A 350, 281 (1995).
5. (a) D. C. Hoffman, Chem. Eng. News 72, 24 (1994);
6. (b) D. C. Hoffman, Radiochim. Acta 61, 123 (1993);
7. (c) M. Schädel, 70/71, 207 (1995).
8. G. Herrmann, Angew. Chem. Int. Ed. Engl. 34, 1713 (1995).
9. (a) G. L. Gutsev and A. I. Boldyrev, Mol. Phys. 53, 23 (1984);
10. (b) G. L. Gutsev and A. I. Boldyrev, Russ. J. Inorg. Chem. 34, 169 (1989);
11. (c) A. E. Dorigo, J. Wanner, and P. v. R. Schleyer, Angew. Chem. Int. Ed. Engl. 34, 476 (1995).
12. P. Schwerdtfeger, J. Am. Chem. Soc. 111, 7261 (1989).
13. P. Schwerdtfeger, P. D. W. Boyd, S. Brienne, and A. K. Burrell, Inorg. Chem. 31, 3411 (1992).
14. P. Pyykkö, Chem. Rev. 88, 563 (1988).
15. W. H. E. Schwarz, Fundamentals of Relativistic Effects in Chemistry, in Theoretical Models of Chemical Bonding, Vol. II, edited by Z. B. Maksic (Springer, Heidelberg, 1989), p. 593.
16. B. A. Heß, Ber. Bunsenges. Phys. Chem. 101, 1 (1997).
17. P. Schwerdtfeger, M. Dolg, W. H. E. Schwarz, G. A. Bowmaker, and P. D. W. Boyd, J. Chem. Phys. 91, 1762 (1989).
18. (a) P. Schwerdtfeger, P. D. W. Boyd, A. K. Burrell, and M. J. Taylor, Inorg. Chem. 29, 3593 (1990);
19. (b) P. Pyykkö and Y. Zhao, Chem. Phys. Lett. 177, 103 (1991);
20. (c) P. Schwerdtfeger and M. Dolg, Phys. Rev. A 43, 1644 (1991);
21. (d) P. Schwerdtfeger and G. A. Bowmaker, J. Chem. Phys. 100, 4487 (1994);
22. (e) L. Antes, S. Dapprich, G. Frenking, and P. Schwerdtfeger, Inorg. Chem. 35, 2089 (1996).
23. E. Eliav, U. Kaldor, P. Schwerdtfeger, B. A. Hess, and Y. Ishikawa, Phys. Rev. Lett. 73, 3203 (1994).
24. M. Seth, M. Dolg, K. Faegri, B. A. Heß, U. Kaldor, and P. Schwerdtfeger, Chem. Phys. Lett. 250, 461 (1996).
25. T. Fleischer and R. Hoppe, Z. Anorg. Allg. Chem. 492, 76 (1982).
26. R. Hoppe, Z. Anorg. Allg. Chem. 292, 28 (1957).
27. (a) A. G. Sharpe, J. Chem. Soc. 1950, 3444;
28. (b) R. Hoppe and W. Z. Klemm, Z. Anorg. Allg. Chem. 268, 364 (1952).
29. K. Leary and N. Bartlett, J. Chem. Soc. Chem. Commun. 1972, 903.
30. A. J. Edwards, J. Chem. Soc. A 1969, 1936.
31. (a) K. Leary, A. Zalkin, and N. Bartlett, J. Chem. Soc. Chem. Commun. 1973, 131;
32. (b) K. Leary, A. Zalkin, and N. Bartlett, Inorg. Chem. 13, 775 (1974).
33. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. 86, 866 (1987).
34. D. Andrae, U. Häussermann, M. Dolg, and H. Stoll, Theor. Chim. Acta 77, 123 (1990).
35. D. Andrae, Ph.D. thesis, University of Stuttgart, Stuttgart (1989).
36. M. Seth, P. Schwerdtfeger, and M. Dolg, J. Chem. Phys. 106, 3623 (1997).
37. ATMSCF, R. M. Pitzer (Ohio State University, Columbus, 1979).
38. (a) S. R. Langhoff and C. W. Bauschlicher, Chem. Phys. Lett. 124, 241 (1986);
39. (b) R. L. Martin, J. Chem. Phys. 86, 5027 (1987);
40. (c) P. Schwerdtfeger, Chem. Phys. Lett. 183, 457 (1991).
41. (a) T. H. Dunning, J. Chem. Phys. 90, 1007 (1989);
42. (b) R. A. Kendall, T. H. Dunning, and R. J. Harrison, 96, 6796 (1992).
43. GAUSSIAN94, Rev. D.1, 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, J. Cioslowski, 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. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1996).
44. MOLCAS 3, K. Andersson, M. P. Fülscher, G. Karlström, R. Lindh, P-Å Malmqvist, J. Olsen, B. O. Roos, A. J. Sadlej, M. R. A. Blomberg, P. E. M. Siegbahn, V. Kellö, J. Noga, M. Urban, and P-O. Widmark (Lund, Sweden, 1994).
45. M. Pelissier, N. Komiha, and J. P. Daudey, J. Comput. Chem. 9, 298 (1988).
46. TITAN, T. J. Lee, J. E. Rice, and A. P. Rendell (NASA Ames Research Center, Moffet Field, California, 1990).
47. K. Raghavachari and G. W. Trucks, J. Chem. Phys. 91, 1062 (1989).
48. P. Schwerdtfeger and J. Ischtwan, J. Mol. Struct.: THEOCHEM 306, 9 (1994).
49. H. Partridge, J. Chem. Phys. 90, 1043 (1989).
50. C. W. Bauschlicher, Theor. Chim. Acta 92, 183 (1995).
51. M. Douglas and N. M. Kroll, Ann. Phys. (Leipzig) 82, 89 (1974).
52. (a) B. A. Heß, Phys. Rev. A 39, 3742 (1986);
53. (b) R. Samzov, B. A. Heß, and G. Jansen, J. Chem. Phys. 96, 1227 (1992).
54. P. Schwerdtfeger (unpublished results).
55. M. A. Buijse and E. J. Baerends, J. Chem. Phys. 93, 4129 (1990).
56. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
57. (a) A. D. Becke, Phys. Rev. A 38, 3098 (1988);
58. (b) A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
59. (a) COLUMBUS, R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J. G. Zhao, Int. J. Quantum Chem., Symp. 22, 149 (1989);
60. (b) A. Chang and R. M. Pitzer, J. Am. Chem. Soc. 111, 2500 (1989);
61. (c) A. Chang and R. M. Pitzer, ARGOS, CNVRT, SCFPQ, LSTRN, and spin-orbit CI program.
62. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
63. P. M. W. Gill, M. W. Wong, R. H. Nobes, and L. Radom, Chem. Phys. Lett. 148, 541 (1988).
64. (a) C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. Circ. No. 467, U.S. Government Printing Office, Washington, D.C. (1958);
65. (b) H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data 14, 731 (1985).
66. X. Zhang and K. Z. Seppelt, Z. Anorg. Allg. Chem. 623, 491 (1997).