On the electronic structures of gaseous transition metal halide complexes, FeX4- and MX3- (M = Mn, Fe, Co, Ni, X = Cl, Br), using photoelectron spectroscopy and density functional calculations

Journal of Chemical Physics

Volumn 119, Issue 16, 2003, Pages 8311-8320

  Yang, Xin ^a,b   Wang, Xue Bin ^a,b   Wang, Lai Sheng ^a,b   Niu, Shuqiang ^c,d   Ichiye, Toshiko ^c,d  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c WASHINGTON STATE UNIVERSITY   (United States)

^d GEORGETOWN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; ELECTRONIC STRUCTURE; HALOGEN COMPOUNDS; IRON COMPOUNDS; MOLECULAR DYNAMICS; PHOTOELECTRON SPECTROSCOPY; PHOTONS; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS;

LIGAND FIELD GEOMETRY; SPIN POLARIZATION; TRANSITION METAL HALIDE COMPLEXES;

TRANSITION METALS;

EID: 0242425938     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1610431     Document Type: Article

References (52)

1. R. A. Bair and W. A. Goddard III, J. Am. Chem. Soc. 100, 5669 (1978).
2. J. B. Koernera and T. Ichiye, J. Phys. Chem. B 101, 3633 (1997).
3. D. J. Vaughan, J. A. Tossell, and K. H. Johnson, Geochim. Cosmochim. Acta 38, 993 (1974).
4. J. G. Norman, Jr. and S. C. Jachels, J. Am. Chem. Soc. 97, 3833 (1975).
5. L. Noodleman, J. G. Norman, Jr., J. H. Osborne, A. Aizman, and D. A. Case, J. Am. Chem. Soc. 107, 3418 (1985).
6. L. Noodelman and D. A. Case, Adv. Inorg. Chem. 38, 423 (1992).
7. L. Noodelman, C. Y. Peng, D. A. Case, and J. M. Mouesca, Coord. Chem. Rev. 144, 199 (1995).
8. B. W. Beck, J. B. Koerner, and T. Ichiye, J. Phys. Chem. B 103, 8006 (1999).
9. R. W. Lane, J. A. Ibers, R. B. Frankel, G. C. Papaefthymious, and R. H. Holm, J. Am. Chem. Soc. 99, 84 (1977).
10. M. R. Churchill and J. Wormald, Inorg. Chem. 14, 2657 (1975).
11. D. Coucouvanis, D. Swenson, N. C. Baenziger, D. G. Holah, A. Kostikas, A. Simopoulos, and V. Petrouleas, J. Am. Chem. Soc. 98, 5721 (1976).
12. M. S. Gebhard, J. C. Deaton, S. A. Koch, M. Millar, and E. I. Solomon, J. Am. Chem. Soc. 112, 2217 (1990).
13. M. S. Gebhard, S. A. Koch, M. Millar, F. J. Devlin, P. J. Stephens, and E. I. Solomon, J. Am. Chem. Soc. 113, 1640 (1991).
14. K. D. Butcher, S. V. Didziulis, B. Briat, and E. I. Solomon, J. Am. Chem. Soc. 112, 2231 (1990).
15. K. D. Butcher, S. V. Didziulis, B. Briat, and E. I. Solomon, Inorg. Chem. 29, 1626 (1990).
16. K. D. Butcher, M. S. Gebhard, and E. I. Solomon, Inorg. Chem. 29, 2607 (1990).
17. K. Rose Williams, B. Hedman, K. O. Hodgson, and E. I. Solomon, Inorg. Chim. Acta 263, 315 (1997).
18. K. Rose, S. E. Shadle, M. K. Eidsness, D. M. Kurtz, Jr., R. A. Scott, B. Hedman, K. O. Hodgson, and E. I. Solomon, J. Am. Chem. Soc. 120, 10743 (1998).
19. J. B. Howard and D. C. Rees, Chem. Rev. (Washington, D.C.) 96, 2965 (1996).
20. O. Einsle, F. A. Teczan, S. L. A. Andrade, B. Schmid, M. Yoshida, J. B. Howard, and D. C. Rees, Science 297, 1696 (2002).
21. H. I. Lee, B. J. Hales, and B. M. Hoffman, J. Am. Chem. Soc. 119, 11395 (1997).
22. S. J. Yoo, H. C. Angove, V. Papaefthymiou, B. K. Burgess, and E. J. Münck, J. Am. Chem. Soc. 122, 4926 (2000).
23. F. M. MacDonnell, K. Ruhlandt-Senge, J. J. Ellison, R. H. Holm, and P. P. Power, Inorg. Chem. 34, 1815 (1995).
24. Y. Sanakis, P. P. Power, A. Stubna, and E. Münk, Inorg. Chem. 41, 2690 (2002).
25. A. Hanspeter, E. L. Boninaar, J. M. Smith, N. A. Eckert, P. L. Hollard, and E. Münk, J. Am. Chem. Soc. 124, 3012 (2002).
26. L. S. Wang, C. F. Ding, X. B. Wang and S. E. Barlow, Rev. Sci. Instrum. 70, 1957 (1999).
27. L. S. Wang and X. B. Wang, J. Phys. Chem. A 104, 1978 (2000).
28. X. B. Wang, L. S. Wang, R. Brown, P. Schwerdtfeger, D. Schroder, and H. Schwarz, J. Chem. Phys. 114, 7388 (2001).
29. X. B. Wang and L. S. Wang, J. Phys. Chem. A 104, 4429 (2000).
30. X. B. Wang and L. S. Wang, J. Chem. Phys. 112, 6959 (2000).
31. X. B. Wang and L. S. Wang, J. Am. Chem. Soc. 122, 2096 (2000)
32. X. B. Wang and L. S. Wang, J. Am. Chem. Soc. 122, 2339 (2000).
33. X. Yang, X. B. Wang, Y. F. Fu, and L. S. Wang, J. Phys. Chem. A 107, 1703 (2003).
34. S. Q. Niu, X. B. Wang, J. A. Nichols, L. S. Wang, and T. Ichiye, J. Phys. Chem. A 107, 2898 (2003).
35. X. B. Wang and L. S. Wang, Phys. Rev. Lett. 83, 3402 (1999).
36. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
37. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
38. A. D. Becke, J. Chem. Phys. 98, 1372 (1993)
39. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
40. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
41. S. Q. Niu, J. A. Nichols and T. Ichiye, J. Phys. Chem. B (submitted).
42. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
43. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
44. K. Raghavachari and G. W. Trucks, J. Chem. Phys. 91, 1062 (1989).
45. R. Stowasser and R. Hoffmann, J. Am. Chem. Soc. 121, 3414 (1999).
46. R. J. Harrison, J. A. Nichols, T. P. Straatsma et al., NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.1, 2002, Pacific Northwest National Laboratory, Richland, WA 99352-0999.
47. G. Black, J. Chase, B. Didier et al., Ecce, A Problem Solving Environment for Computational Chemistry, Software Version 3.0, 2002, Pacific Northwest National Laboratory, Richland, WA 99352-0999.
48. G. L. Gutsev and A. I. Boldyrev, Chem. Phys. 56, 277 (1981).
49. T. A. Albright, J. K. Burdett, and M. H. Whangbo, Orbital Interactions in Chemistry (Wiley, New York, 1985).
50. S. E. Shadle, B. Hedman, K. O. Hodgson, and E. I. Solomon, J. Am. Chem. Soc. 117, 2259 (1995).
51. A. Volbeda, M. H. Charon, C. Piras, E. C. Hatchikian, M. Frey, and J. C. Fontecilla-Camps, Nature (London) 373, 580 (1995).
52. Z. Gu, J. Dong, C. B. Allan et al., J. Am. Chem. Soc. 118, 11155 (1996).