Revision of the dissociation energies of mercury chalcogenides - Unusual types of mercury bonding

ChemPhysChem

Volumn 5, Issue 10, 2004, Pages 1547-1557

  Filatov, Michael ^a   Cremer, Dieter ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

Ab initio calculations; Gas phase reactions; Isomers; Mercury

Indexed keywords

BINARY ALLOYS; CALCULATIONS; CHALCOGENIDES; CHARGE TRANSFER; CHEMICAL BONDS; DIMERS; DISSOCIATION; ELECTRONEGATIVITY; ELECTROSTATIC DEVICES; ELECTROSTATIC FORCE; GROUND STATE; ISOMERS; MONOMERS; NUMERICAL METHODS; PERTURBATION TECHNIQUES; PHASE INTERFACES;

AB INITIO CALCULATIONS; BOND DISSOCIATION ENERGIES; COUPLED-CLUSTER THEORY; DISSOCIATION ENERGIES; ELECTRON CONFIGURATION; ELECTROSTATIC BONDING; GAS-PHASE REACTIONS; MANY BODY PERTURBATION THEORY;

MERCURY (METAL);

CHALCOGEN; DIMER; MERCURY; OXYGEN; SELENIUM; SULFUR;

ARTICLE; COVALENT BOND; DISSOCIATION; ELECTRICITY; ENERGY; ION TRANSPORT; MEASUREMENT; METAL BINDING;

EID: 8144228783     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200301207     Document Type: Article

References (65)

1. H. Eloudries, J. W. Bottenheim, Geophys. Res. Lett. 2000, 27, 517.
2. J. Y. Lu, W. H. Schröder, L. A. Barrie, A. Steffen, H. E. Welch, K. Martin, L. Lockhart, R. V. Hunt, G. Boila, A. Richter, Geophys. Res. Lett. 2001, 28, 3219.
3. R. Ebinghaus, H. H. Kock, C. Temme, J. W. Einax, A. G. Lowe, A. Richter, J. P. Burrows, W. H. Schröder, Environ. Sci. Technol. 2002, 36, 1238.
4. C. Temme, R. Ebinghaus, J. W. Einax, W. H. Schröder, Environ. Sci. Tecbnol. 2003, 37, 3241.
5. L. Gmelin, Gmelins Handbuch der anorganischen Chemie. System-Nr. 34. Quecksilber, Springer, Berlin, 1968.
6. R. Butler, S. Katz, A. Snelson, J. B. Stephens, J. Phys. Chem. 1979, 83, 2578.
7. M. Grade, W. Hirschwald, Ber. Bunsen-Ges. 1982, 86, 899.
8. D. M. Wilmouth, T. F. Hanisco, N. M. Donahue, J. G. Andersen, J. Phys. Chem. A 1999, 103, 8935.
9. B. C. Shepler, K. A. Peterson, J. Phys. Chem. A 2003, 107, 1783.
10. N. B. Balabanov, K. A. Peterson, J. Phys. Chem. A 2003, 107, 7465.
11. a) R. J. Bartlett, J. Phys. Chem. 1989, 93, 1697;
12. b) C. J. Barden, H. F. Schaefer III, Pure Appl. Chem. 2000, 72, 1406.
13. K. Brodersen, H.-U. Himmel in Comprehensive Coordination Chemistry, Vol. 5 (Ed.: G. Wilkinson), Pergamon, Oxford, 1987.
14. a) F. A. Cotton, G. Wilkinson, Advanced Inorganic Chemistry, 5th ed., Wiley, New York 1988;
15. b) W. W. Porterfield, Inorganic Chemistry, A Unified Approach, Academic Press, New York, 1993.
16. D. Cremer in The Chemistry of Functional Groups, Peroxides (Ed.: S. Patai), Wiley, New York, 1983, p. 1-84.
17. M.-M. Rohmer, M. Bernard, Chem. Soc. Rev. 2001, 30, 340.
18. a) S. Alvarez, A. A. Palacios, G. Aullon, Coord. Chem. Rev. 1999, 185-186, 431;
19. b) A. A. Palacios, G. Aullon, P. Alemany, S. Alvarez, Inorg. Chem. 2000, 39, 3166;
20. c) C. Mealli, D. M. Proserpio, J. Am. Chem. Soc. 1990, 112, 5484.
21. C. Moller and M. S. Plesset, Phys. Rev. 1934, 46, 618; for a recent review, see D. Cremer in Encyclopedia of Computational Chemistry, Vol. 3 (Eds.: P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester, 1998, p. 1706.
22. C. Moller and M. S. Plesset, Phys. Rev. 1934, 46, 618; for a recent review, see D. Cremer in Encyclopedia of Computational Chemistry, Vol. 3 (Eds.: P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester, 1998, p. 1706.
23. For recent reviews, see a) J. Gauss in Encyclopedia of Computational Chemistry, Vol. 1 (Eds.: P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner), Wiley, Chichester, UK, 1998, p.615;
24. b) T. D. Crawford, H. F. Schaefer III in Reviews in Computational Chemistry, Vol. 14 (Eds.: K. B. Lipkowitz, D. B. Boyd), VCH, Weinheim, 2000, p. 33.
25. a) G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 1982, 76, 1910;
26. b) K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon, Chem. Phys. Lett. 1989, 157, 479.
27. a) A. D. Becke, J. Chem. Phys. 1993, 98, 5648;
28. b) P. J. Stevens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11 623.
29. a) A. D. Becke, Phys. Rev. A 1988, 38, 3098;
30. b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
31. a) J. E. Carpenter, F. Weinhold, J. Mol. Struct. (Theochem) 1988, 46, 41;
32. b) A. E. Reed, R. B. Weinstock, F. Weinhold, J. Chem. Phys. 1985, 83, 735;
33. c) A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899.
34. D. Cremer, Z. He, J. Phys. Chem. 1996, 100, 6173.
35. a) Z. He, D. Cremer, Int. J. Quantum Chem. 1996, 59, 71;
36. b) B. Forsberg, Z. He, Y. He, D. Cremer, Int. J. Quant. Chem. 2000, 76, 306.
37. C. Schmidt, M. Warken, N. C. Handy, Chem. Phys. Lett. 1993, 211, 272.
38. a) P. Goldhammer, E. Feenberg, Phys. Rev. 1956, 101, 1233;
39. b) E. Feenberg, Phys. Rev. 1956, 103, 1116.
40. O. Gropen, J. Comput. Chem. 1987, 8, 982.
41. T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007.
42. M. Filatov, Chem. Phys. Lett. 2002, 365, 222.
43. M. Filatov, D. Cremer, J. Chem. Phys. 2003, 118, 6741.
44. CRC Handbook of Chemistry and Physics on CD-ROM, 2000 Version (Ed.: D. R. Lide), CRC Press LLC, 2000.
45. E. Kraka, J. Gräfenstein, M. Filatov, J. Gauss, V. Polo, A. Wu, F. Reichel, L. Olsson, Z. Konkoli, Z. He, D. Cremer, COLOGNE 2003, Göteborg University, Göteborg, 2003.
46. J. Koperski, J. B. Atkinson, L. Krause, Chem. Phys. Lett. 1994, 219, 163; J. Koperski, J. B. Atkinson, L. Krause, Can. J. Phys. 1994, 72, 1070; J. Koperski, J. B. Atkinson, L. Krause, J. Mol. Spectrosc. 1997, 184, 300.
47. J. Koperski, J. B. Atkinson, L. Krause, Chem. Phys. Lett. 1994, 219, 163; J. Koperski, J. B. Atkinson, L. Krause, Can. J. Phys. 1994, 72, 1070; J. Koperski, J. B. Atkinson, L. Krause, J. Mol. Spectrosc. 1997, 184, 300.
48. J. Koperski, J. B. Atkinson, L. Krause, Chem. Phys. Lett. 1994, 219, 163; J. Koperski, J. B. Atkinson, L. Krause, Can. J. Phys. 1994, 72, 1070; J. Koperski, J. B. Atkinson, L. Krause, J. Mol. Spectrosc. 1997, 184, 300.
49. V. E. Bondybey, Chem. Phys. Lett. 1984, 109, 436.
50. R. T. Sanderson, Chemical Bonds and Bond Energy, Academic Press, New York, 1976.
51. Y. He, D. Cremer, Theor. Chem. Acc. 2000, 105, 110.
52. a) Z. He, D. Cremer, Theor. Chim. Acta 1993, 85, 305;
53. b) Y. He, Z. He, D. Cremer, Theor. Chem. Acc. 2000, 105, 182.
54. M. Kaupp, H. G. von Schnering, Inorg. Chem. 1994, 33, 4179.
55. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
56. J. C. Slater, Phys. Rev. 1951, 81, 385; S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
57. J. C. Slater, Phys. Rev. 1951, 81, 385; S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
58. a) V. Polo, E. Kraka, D. Cremer, Mol. Phys. 2002, 100, 1771;
59. b) V. Polo, E. Kraka, D. Cremer, Theor. Chem. Acc. 2002, 107, 291;
60. c) V. Polo, J. Gräfenstein, E. Kraka, D. Cremer, Chem. Phys. Lett. 2002, 352, 469;
61. d) V. Polo, J. Gräfenstein, E. Kraka, D. Cremer, Theor. Chem. Acc. 2003, 109, 22.
62. R. Colle, O. Salvetti, Theor. Chim. Acta 1975, 37, 329.
63. D. Cremer, M. Filatov, V. Polo, E. Kraka, S. Shaik, Int. J. Mol. Sci. 2002, 3, 604.
64. M. Filatov, D. Cremer, unpublished results.
65. A. I. Boldyrev, J. Simons, Mol. Phys. 1997, 92, 365.