Jahn - Teller triplet excited state structures and spectra of zinc complexes of porphyrin and phthalocyanine: A density functional theory study

Journal of Chemical Physics

Volumn 118, Issue 13, 2003, Pages 5802-5810

  Nguyen, Kiet A ^a   Pachter, Ruth ^a  

^a AIR FORCE RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; CHEMICAL BONDS; COMPLEXATION; CRYSTALLINE MATERIALS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; NUMERICAL ANALYSIS; OPTIMIZATION; PORPHYRINS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; JAHN-TELLER DISTORTION; TRIPLET EXCITED STATE; ZINC PHTHALOCYANINE; ZINC PORPHYRIN;

ZINC COMPOUNDS;

EID: 0037396668     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1540627     Document Type: Article

References (36)

1. K. Mansour, D. Alvarez, Jr., K. J. Perry, I. Choong, S. R. Marder and J. W. Perry, Proc. SPIE 1853, 132 (1993).
2. W. Su, T. M. Cooper, and M. C. Brant, Chem. Mater. 10, 1212 (1998).
3. F. M. Qureshi, S. J. Martin, X. Long, D. D. C. Bradley, F. Z. Henari, W. J. Blau, E. C. Smith, C. H. Wang, A. K. Kar, and H. L. Anderson, Chem. Phys. 231, 87 (1998).
4. H. Stiel, A. Volkmer, I. Ruckmann, A. Zeug, B. Ehrenberg, and B. Roder, Opt. Commun. 155, 135 (1998).
5. G. De La Torre, P. Vazquez, F. Agullo-Lopez, and T. Torres, J. Mater. Chem. 8, 1671 (1998).
6. K. A. Nguyen, and R. Pachter, J. Chem. Phys. 114, 10757 (2001).
7. J. A. Kooter, and J. H. van der Waals, Mol. Phys. 37, 997 (1979).
8. W. J. A. J. Van del Poel and J. H. van der Waals, Mol. Phys. 53, 673 (1984).
9. K. Prendergast and T. G. Spiro, J. Phys. Chem. 95, 9728 (1991).
10. G. Canters, J. Chem. Phys. 74, 157 (1981).
11. M. P. Pileni and M. Gratzel, J. Phys. Chem. 84, 1822 (1980).
12. M. P. Pileni, Chem. Phys. Lett. 71, 317 (1980).
13. M. P. Tsvirko, V. V. Sapunov, and K. N. Solov'ev, Opt. Spectrosc. 34, 635 (1973).
14. W. G. Herkstroeter and P. B. Merkel, J. Photochem. 16, 331 (1981).
15. P. Jacques and A. M. Braun, Helv. Chim. Acta 64, 1800 (1981).
16. T. Ohno, S. Kato, and N. N. Lichtin, Bull. Chem. Soc. Jpn. 55, 2753 (1982).
17. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
18. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971).
19. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
20. W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984).
21. W. J. Stevens, H. Basch, M. Krauss, and P. Jasien, Can. J. Chem. 70, 612 (1992).
22. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
23. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
24. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
25. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
26. M. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
27. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
28. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., GAUSSIAN 98, Revision A.7, Gaussian, Inc. Pittsburgh, PA, 1998.
29. K. A. Nguyen, J. Kennel, and R. Pachter, J. Chem. Phys. 117, 7128 (2002).
30. A. J. McHugh and M. Gouterman, Theor. Chim. Acta 13, 249 (1969).
31. I. Carmichael, W. P. Helman, and G. L. Hug, J. Phys. Chem. Ref. Data 16, 239 (1987).
32. I. Y. Chan, W. G. van Dorp, T. J. Schaafsma, and J. H. Van der Waals, Mol. Phys. 22, 741 (1971).
33. L. Bajema and M. Gouterman, J. Mol. Spectrosc. 39, 421 (1971).
34. P. S. Vincett, E. M. Voigt, and K. E. Rieckhoff, J. Chem. Phys. 55, 4131 (1971).
35. V. V. Sapunov, K. N. Solov'ev, and M. P Tsvirko, Zh. Prikl. Spektrosk. 21, 667 (1974).
36. A. T. Gradyushko and M. P. Tsvirko, Opt. Spectrosc. 31, 291 (1971).