Geometry and electronic structure of porphyrins and porphyrazines

Chemical Physics Letters

Volumn 248, Issue 5-6, 1996, Pages 309-315

  Lamoen, D ^a   Parrinello, M ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030593012     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(95)01335-0     Document Type: Article

References (31)

1. [1] D. Dolphin, ed., The porphyrins, Vols. 1-7 (Academic Press, New York, 1978/1979).
2. [2] J. Simon and J.-J. André, Molecular semiconductors (Springer, Berlin, 1985).
3. [3] C.C. Lenznoff and A.B.P. Lever, Phthalocyanines; properties and applications (VCH Publishers, Weinheim, 1989).
4. [4] C.M. Fischer, M. Burghard, S. Roth and K. von Klitzing, Europhys. Letters 28 (1994) 129.
5. [5] P.C. Hohenberg and W. Kohn, Phys. Rev. B 136 (1964) 864; W. Kohn and L.J. Sham, Phys. Rev. A 140 (1965) 1133.
6. [5] P.C. Hohenberg and W. Kohn, Phys. Rev. B 136 (1964) 864; W. Kohn and L.J. Sham, Phys. Rev. A 140 (1965) 1133.
7. [6] R. Car and M. Parrinello, Phys. Rev. Letters 55 (1985) 2471.
8. [7] J.P. Perdew and A. Zunger, Phys. Rev. B 23 (1981) 5048.
9. [8] D.M. Ceperley and B.J. Alder, Phys. Rev. Letters 45 (1980) 566.
10. [9] D. Vanderbilt, Phys. Rev. B 41 (1990) 7892.
11. [10] G.B. Bachelet, D.R. Hamann and M. Schlüter, Phys. Rev. B 26 (1982) 4199.
12. [11] R. Stumpf, X. Gonze and M. Scheffler, Research Report of the Fritz-Haber Institute, 1990.
13. [12] N. Troullier and J.L. Martins, Phys. Rev. B 43 (1991) 1993.
14. [13] T. Nakao, D.A. Dixon and H. Chen, J. Phys. Chem. 97 (1993) 12665.
15. [14] A. Ghosh and J. Almlöf, Chem. Phys. Letters 213 (1993) 519.
16. [15] J. Hutter, H.P. Lüthi and M. Parrinello, Comput. Mater. Sci. 2 (1994) 224.
17. [16] T.H. Fischer and J. Almlöf, J. Phys. Chem. 96 (1992) 9768.
18. [17] W.D. Edwards and M.C. Zerner, Can. J. Chem. 63 (1985) 1763.
19. [18] B.M.L. Chen and A. Tulinsky, J. Am. Chem. Soc. 94 (1972) 4144.
20. [19] J. Almlöf, T.H. Fischer, P.G. Gassmann, A. Ghosh and M. Häser, J. Phys. Chem. 97 (1993) 10964.
21. [20] N. Matsuzawa, M. Ata and D.A. Dixon, J. Phys. Chem. 99 (1995) 7698.
22. [21] V. Mckee and G.A. Rodley, Inorg. Chim. Acta 151 (1988), 233.
23. [22] E.B. Fleischer, C.K. Miller and L.E. Webb, J. Am. Chem. Soc. 86 (1964) 2342.
24. [23] R. Kubiak, J. Janczak, J. Alloys Comp. 190 (1992) 117, 121.
25. [24] A. Ghosh, P.G. Gassman and J. Almlöf, J. Am. Chem. Soc. 116 (1994) 1932.
26. [25] M. Gouterman, J. Mol. Spectry. 6 (1961) 138.
27. [26] E. Orti and J.L. Brédas, Chem. Phys. Letters 164 (1989) 247.
28. [27] M. Merchán, E. Orti and B.O. Roos, Chem. Phys. Letters 221 (1994) 136.
29. [28] D. Spangler, G.M. Maggiora, L.L. Shipman and R.E. Christoffersen, J. Am. Chem. Soc. 99 (1977) 7471.
30. [29] J.D. Petke, G.M. Maggiora, L.L. Shipman and R.E. Christoffersen, J. Mol. Spectry. 71 (1978) 64.
31. [30] I. Mayer, Chem. Phys. Letters 97 (1983) 270.