Excited-state energies and distortions of d0 transition metal tetraoxo complexes: A density functional study

Journal of Chemical Physics

Volumn 107, Issue 12, 1997, Pages 4606-4617

  Stuckl A C ^a   Daul, C A ^b   Gudel H U ^b  

^a UNIVERSITY OF REGENSBURG   (Germany)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0039335853     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474821     Document Type: Article

References (56)

1. V. Balzani and F. Scandola, Supramolecular Photochemistry (Ellis Horwood, New York, 1991).
2. Trends in Optics and Photonics. Advanced Solid State Lasers, edited by S. A. Payne and C. R. Pollock (Optical Society of America, New York, 1996), Vol. 1.
3. S. L. Holt and C. J. Ballhausen, Theoret. Chim. Acta 7, 313 (1967).
4. J. Rebane, J. Phys. C 7, 435 (1985).
5. C. J. M. Coremans, J. H. Van der Waals, J. Konijnenberg, A. H. Huizer, and C. A. G. O. Varma, Chem. Phys. Lett. 125, 514 (1986).
6. K. L. Kompa, H. Lamprecht, H. Schröder, A. A. Puretzky, and V. V. Tyakht, J. Chem. Phys. 84, 2020 (1986).
7. A. Müller and E. Diemann, Chem. Phys. Lett. 9, 369 (1971).
8. E. J. Wells, A. D. Jordan, D. S. Alderdice, and I. G. Ross, Aust. J. Chem. 20, 2315 (1967).
9. G. Blasse, Struct. Bonding 42, 1 (1980).
10. J. H. van der Waals and J. van Tol, Pure Appl. Chem. 65, 1611 (1993).
11. M. Wolfsberg and L. Helmholz, J. Chem. Phys. 20, 837 (1952).
12. I. H. Hillier and V. R. Saunders, Proc. Roy. Soc. A 320, 161 (1970).
13. M. H. Wood, Theoret. Chim. Acta 36, 309 (1975).
14. H. Johansen and S. Rettrup, Chem. Phys. 74, 77 (1983).
15. M. A. Buijse and E. J. Baerends, J. Chem. Phys. 93, 4129 (1990).
16. S. Jitsuhiro, H. Nakai, M. Hada, and H. Nakatsuij, J. Chem. Phys. 101, 1029 (1994).
17. H. Nakai, Y. Ohmori, and H. Nakatsuij, J. Chem. Phys. 95, 8287 (1991).
18. (a) T. Ziegler, A. Rauk, and E. J. Baerends, Chem. Phys. 16, 209 (1976);
19. (b) T. Ziegler, A. Rauk, and E. J. Baerends, Theoret. Chim. Acta 43, 261 (1977).
20. R. Dickson and T. Ziegler, Int. J. Quantum Chem. 58, 681 (1996).
21. C. A. Daul, Int. J. Quantum Chem. 52, 867 (1994).
22. A. C. Stückl, C. A. Daul, and H. U. Güdel, Int. J. Quantum Chem. 61, 579 (1997).
23. E. J. Baerends, D. E. Ellis, Chem. Phys. 2, 42 (1973).
24. G. te Velde and E. J. Baerends, J. Comp. Phys. 99, 84 (1992) and references therein.
25. T. Ziegler, J. G. Snijders, and E. J. Baerends, Chem. Phys. Lett. 75, 1 (1980).
26. 4 in Ref. 54.
27. H. S. Vosko, L. Wilk, and N. Nusair, Can. J. Phys. 99, 1200 (1980).
28. A. Becke, Phys. Rev. A 38, 3098 (1988).
29. J. Perdew, Phys. Rev. B 33, 8822 (1986).
30. A. D. Becke and R. M. Dickson, J. Chem. Phys. 92, 3610 (1990).
31. A. D. Becke, J. Chem. Phys. 88, 2547 (1988).
32. J. C. Slater, in Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4.
33. L. J. Basile, J. R. Ferraro, P. LaBonville, and M. C. Wall, Coord. Chem. Rev. 11, 21 (1973).
34. A. Kálmán, J. Chem. Soc. A 1857 (1971).
35. K.-J. Range, H. Meister, and U. Klement, Z. Naturforsch. 45 B, 598 (1990).
36. G. J. Palenik, Inorg. Chem. 6, 503 (1967).
37. B. Krebs, and K.-D. Hasse, Acta Cryst. B 32, 1334 (1976), and Refs. therein.
38. A. Müller, E. J. Baran, and R. O. Carter, Struct. Bonding 26, 81 (1976).
39. L. Schäfer and H. M. Seip, Acta Chem. Scand. 21, 737 (1967).
40. S. Pschorr and K.-J. Range (personal communication).
41. E. Broclawik, in Modern Density Functional Theory: A Tool for Chemistry, edited by J. M. Seminario and P. Politzer (Elsevier Science B. V., 1995), Vol. 2, p. 349.
42. A. Veldkamp, G. Frenking, Chem. Ber. 126, 1325 (1993).
43. R. J. Deeth, J. Chem. Soc. Dalton Trans. 10, 1537 (1995).
44. H. Homborg, Z. Anorg. Allg. Chem. 498, 25 (1983).
45. P. Pyykkö and J.-P. Desclaux, Acc. Chem. Res. 12, 276 (1979).
46. B. E. Bursten, J. C. Green, and N. Kaltsoyannis, Inorg. Chem. 33, 2315 (1994).
47. I. H. Hillier and V. R. Saunders, Chem. Phys. Lett. 9, 219 (1971).
48. V. A. Gubanov, J. Weber, and J. W. D. Conolly, J. Chem. Phys. 63, 1455 (1975).
49. F. M. Michel-Calendini, K. Bellafrouh, and H. Chermette, Phys. Rev. B 50, 12326 (1994).
50. P. E. M. Siegbahn, in Advances in Chemical Physics, edited by I. Prigogine, S. A. Rice (Wiley, New York, 1996), Vol. 93, p. 333.
51. B. O. Roos, K. Andersson, M. P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andrés K. Pierloot, and M. Merchán, Ref. 49, p. 250.
52. C. J. Ballhausen, A. D. Liehr, J. Mol. Spectr. 2, 342 (1958).
53. J. Teltow, Z. physik. Chem. B 40, 397 (1938).
54. L. W. Johnson, E. Hughes, and S. P. McGlynn, J. Chem. Phys. 55, 4476 (1971).
55. C. J. Ballhausen, Theoret. Chim. Acta 1, 285 (1963).
56. W. Kohn, Phys. Rev. A 34, 737 (1986).