Structure and relative spin-state energetics of [Fe(H2O)6]3+: A comparison of UHF, Møller-Plesset, nonlocal DFT, and semiempircal INDO/S calculations

Journal of Physical Chemistry A

Volumn 101, Issue 21, 1997, Pages 3959-3965

  Harris, Dan ^a   Loew, Gilda H ^a   Komornicki, Andrew ^b  

^a MOLECULAR RESEARCH INSTITUTE   (United States)

^b Polyatomics Research Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038762280     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp963296x     Document Type: Review

References (43)

1. Hohenberg, P.; Kohn, L. J. Phys. Rev. B 1964, 136, 864.
2. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
3. Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 95, 7401.
4. Bach, R. D.; Schobe, D. S.; Schlegel, H. B. J. Phys. Chem. 1996, 100, 8770.
5. Ghosh, A.; Almlof, J.; Que, L., Jr. J. Am. Chem. Soc. 1993, 98, 5576.
6. Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898.
7. Broclawik, E. Int. J. Quantum Chem. 1995, 56, 779.
8. Broclawik, E. Int. J. Quantum Chem. 1994, 52, 1017.
9. Papai, I.; Mink, J.; Fournier, R.; Salahub, D. R. J. Phys. Chem. 1993, 97, 9986.
10. Feller, D.; Glendening, E. D.; Kendall, R. A.; Peterson, K. J. Chem. Phys. 1994, 100, 498.
11. Hair, N. J.; Beattie, J. K. Inorg. Chem. 1977, 16, 245.
12. Beattie, J. K., Best, S. P., Skelton, B. W., White, A. H. J. Chem. Soc., Dalton. Trans. 1981, 2105.
13. Lind, M. D J. Chem. Phys. 1967, 47, 990.
14. Palmer, K. J.; Wong, R. Y.; Lee, K. S. Acta Crystallogr. 1972, B28, 236.
15. Brunschwig, B. S.; Creutz, C.; Macartney, D. H.; Sham, T. K.; Sutin, N. Faraday Discuss. Chem. Soc. 1982, 74, 113.
16. Magini, M. In Ions and Molecules in Solution, VI International Symposium on Solute-Solute-Solvent Interactions, Minoo, Japan, July 4, 1982; Tanaka, N., Ohtaki, H., Tamamushi, R., Eds.; Studies in Physical and Theoretical Chemistry; 1982; Vol. 27, pp 97-108.
17. Ballhausen, C. J. Introduction to Ligand Field Theory; McGraw-Hill Book Co.: 1962; p 253.
18. Jørgensen, C. K. Acta Chem. Scand. 1964, 8, 1502.
19. Schläfer, H. L. Z. Phys. Chem. (Frankfurt) 1955, 4, 116.
20. Pappalardo, R. Nuovo Cimento 1958, 8, 954.
21. Jorgensen, C. K. Absorption Spectra and Chemical Bonding in Complexes; Pergamon: Oxford, England.
22. Anderson, W. P.; Edwards, W. D.; Zerner, M. C. Inorg. Chem. 1986, 25, 2758.
23. Dvir, M.; Loew, W. Phys. Rev. 1960, 119, 1587.
24. 3+ Ions. Ions and Molecules in Solution, A Collection of Invited Papers Presented at the Section Lectures and Microsymposia during the VI International Symposium on Solute-Solute-Solvent Interactions, Minoo, Japan July 4-10, 1982; Tanaka, N., Ohtaki, H., Tamamushi, R. Eds.; Elsevier Science Publishers B. V.: Amsterdam, the Netherlands, Studies in Physical and Theoretical Chemistry; 1982, Vol. 27, p 109.
25. Sahoo, N.; Das, T. P. J. Chem. Phys. 1989, 91, 7740.
26. Langhoff, S. R.; Bauschlicher, C. W. Jr., Annu. Rev. Phys. Chem. 1988, 39, 181.
27. Chong, D. P.; Langhoff, S. R.; Bauschlicher, C. W., Jr.; Walch, S. P.; Partrige, H. J. Chem. Phys. 1986, 85, 2850.
28. Bauschlicher, C. W., Jr.; Walch, S. P.; Langhoff, S. R. In Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry; Veillard, A., Ed.; D. Reidel Publishing Co.: Dordrecht, 1986; pp 15-35.
29. Bauschlicher, C. W., Jr.; Langhoff, S. R. Int. Rev. Phys. Chem. 1990, 9, 149.
30. Edwards, W. D. and Zerner, M. C. Theor. Chim. Acta 1987, 72, 347.
31. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994 100, 5829.
32. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
33. Taylor, P. R. Int. J. Quantum Chem. 1987, 31, 521.
34. Head-Gordon, M.; Pople, J. A.; Frish, M. J. Chem. Phys. Lett. 1988, 133, 503.
35. Saebo, S.; Almlof, J. Chem. Phys. Lett. 1989, 144, 83.
36. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
37. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
38. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
40. 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. et al. Gaussian 92, Revision A; Gaussian Inc.: Pittsburgh, PA, 1993.
41. In all cases, population analyses were performed to (1) confirm the lack of spin contamination, (2) assure the spin states compared were comparable as regards d orbital occupancies. Addition checks were performed by initial occupancy reassignment to verify the excited states converged upon were, in fact, the lowest energy states of the particular spin-state multiplicity and symmetry. Supporting Information is available upon request from the authors.
42. In the quartet these displacements were +/-0.015 Å with a consequent deviation by 5° from the starting orthogonal O-Fe-O' axes involving this pair of waters; the deviations for the doublet structure oxygen positions were as large as 0.1 Å from their octahdral axes and O-Fe-O deviations as much as 9°.
43. Moore, C. E. Atomic Energy Levels; U.S. National Bureau of Standards Circular No. 467, 1949.