Ground and excited states of zinc phthalocyanine studied by density functional methods

Journal of Physical Chemistry A

Volumn 105, Issue 21, 2001, Pages 5242-5254

  Ricciardi, G ^a   Rosa, A ^a   Baerends, E J ^b  

^a UNIVERSITY OF BASILICATA   (Italy)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ARGON; COMPOSITION; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; GROUND STATE; ORGANIC COMPOUNDS; PHOSPHORESCENCE; POLARIZATION; PROBABILITY DENSITY FUNCTION; SOLUTIONS; ULTRAVIOLET SPECTROSCOPY; VACUUM APPLICATIONS;

EXCITATION ENERGY;

ZINC COMPOUNDS;

EID: 0035979142     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0042361     Document Type: Article

References (54)

1. Wagner, R. W.; Lindsey, J. S.; Seth, J.; Palaniappan, V.; Bocian, D. F. J. Am. Chem. Soc. 1996, 118, 3996.
2. Reimers, J. R.; Lü, T. X.; Crossley, M. J.; Hush, N. S. Chem. Phys. Lett. 1996, 256, 353.
3. Leznoff, C. C.; Lever, A. B. P., Eds. Phthalocyanines: Properties and Applications; VCH Publishers: New York, 1990-1996; Vol. 1-4.
4. Fernández, D. A.; Awruch, J.; Dicelio, L. E. J. Photochem. Photobiol. 1996, 63, 784.
5. Lawrence, D. S.; Whitten, D. G. Photochem. Photobiol. 1996, 64, 923.
6. Edwards, L.; Dolphin, D. H.; Gouterman, M. J. Mol. Spectrosc. 1970, 35, 90.
7. Schechtman, B. H.; Spicer, E. W. J. Mol. Spectrosc. 1970, 33, 28.
8. Nyokong, T. N.; Gasyna, Z.; Stillman, M. J. Inorg. Chem. 1987, 26, 1087.
9. Mack, J.; Stillman, M. J. J. Phys. Chem. 1995, 99, 7935.
10. VanCott, T. C.; Rose, J. L.; Misener, G. C.; Williamson, B. E.; Schrimpf, A. E.; Boyle, M. E.; Schatz, P. N. J. Phys. Chem. 1989, 93, 2999.
11. Metcalf, D. H.; VanCott, T. C.; Snyder, S. W.; Schatz, P. N.; Williamson, B. E. J. Phys. Chem. 1990, 94, 2828.
12. Edwards, L.; Gouterman, M. J. Mol. Spectrosc. 1970, 33, 292.
13. Henriksson, A.; Roos, B. O.; Sundbom, M. Theor. Chim. Acta 1972, 27, 303.
14. Stillman, M. J. In Phthalocyanines: Properties and Applications; Leznoff, C. C., Lever, A. B. P., Eds.; VCH Publishers: New York, 1993; Vol. III, Chapter 5; pp 227-296.
15. Liang, X. L.; Flores, S.; Ellis, D. E.; Hoffman, B. M.; Musselman, R. L. J. Chem. Phys. 1991, 95, 403.
16. Guo, L.; Ellis, D. E.; Hoffman, B. M.; Ishikawa, Y. Inorg. Chem. 1996, 35, 5304.
17. Rosa, A.; Baerends, E. J. Inorg. Chem. 1994, 33, 584-595.
18. Toyota, K.; Hasegawa, J.; Nakatsuji, H. J. Phys. Chem. A 1997, 101, 446.
19. Rosa, A.; Ricciardi, G.; Baerends, E. J.; van Gisbergen, S. J. A. J. Phys. Chem. A 2001, 105, 3311.
20. Casida, M. E. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Vol. 1; p 155.
21. Casida, M. E. In Recent Developments and Applications of Modern Density Functional Theory; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996.
22. Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Phys. Rev. Lett. 1996, 76, 1212.
23. Petersilka, M.; Gross, E. K. U. Int. J. Quantum Chem. Symp. 1996, 30, 181.
24. Jamorski, C.; Casida, M. E.; Salahub, D. R. J. Chem. Phys. 1996, 104, 5134.
25. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
26. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218.
27. Bauernschmitt, R.; Ahlrichs, R.; Hennrich, F. H.; Kappes, M. M. J. Am. Chem. Soc. 1998, 120, 5052.
28. van Gisbergen, S. J. A.; Groeneveld, J. A.; Rosa, A.; Snijders, J. G.; Baerends, E. J. J. Phys. Chem. A 1999, 103, 6835.
29. Rosa, A.; Baerends, E. J.; van Gisbergen, S. J. A.; van Lenthe, E.; Groeneveld, J. A.; Snijders, J. G. J. Am. Chem. Soc. 1999, 121, 10356.
30. van Gisbergen, S. J. A.; Rosa, A.; Ricciardi, G.; Baerends, E. J. J. Chem. Phys. 1999, 111, 2505.
31. Ricciardi, G.; Rosa, A.; van Gisbergen, S. J. A.; Baerends, E. J. J. Phys. Chem. A 2000, 104, 635.
32. Gross, E. K. U.; Kohn, W. Adv. Quantum Chem. 1990, 21, 255.
33. Gross, E. K. U.; Ullrich, C. A.; Gossmann, U. J. Density Functional Theory of Time-Dependent Systems; Plenum: New York, 1995; Vol. 337 of NATO ASI Ser. B., p 149.
34. Gross, E. U. K.; Dobson, J. F.; Petersilka, M. Density Functional Theory. In Springer Series "Topics in Current Chemistry"; Nalewajski, R. F., Ed.; Springer: Heidelberg, 1996.
35. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1995, 103, 9347.
36. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Comput. Phys. Commun. 1999, 118, 119.
37. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Phys. Rev. Lett. 1997, 78, 3097-3100.
38. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1998, 109, 1064.
39. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
40. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Chem. Phys. Lett. 1999, 302, 199.
41. Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2000, 112, 1344.
42. van Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1994, 49, 2421.
43. Gritsenko, O. V.; van Leeuwen, R.; van Lenthe, E.; Baerends, E. J. Phys. Rev. A 1995, 51, 1944-1954.
44. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
45. te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
46. Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Parallelisation of the Amsterdam Density Functional Program. In Methods and Techniques for Computational Chemistry, Clementi, E.; Corongiu, G., Eds.; STEF: Cagliari, 1995; pp 305-395.
47. ADF "STO basis set database available on line at http:// tc.chem.vu.nl/SCM/Doc/atomicdatabase".
48. Scheidt, W. R.; Dow, W. J. Am. Chem. Soc. 1977, 99, 1101.
49. Huang, T.-H.; Rieckhoff, K. E.; Voigt, E. M. J. Chem. Phys. 1982, 77, 3424.
50. Ough, E. A.; Nyokong, T.; Creber, K. A.; Stillman, M. J. Inorg. Chem. 1988, 27, 2724.
51. Mack, J.; Stillman, M. J. Inorg. Chem. 1997, 36, 413.
52. Orti, E.; Brédas, J. L. J. Am. Chem. Soc. 1992, 114, 8669.
53. Rückmann, I.; Zeug, A.; Herter, R.; Röder, B. Photochem. Photobiol. 1997, 66, 576.
54. Ferraudi, G. Phosphorescence of ZnPc. In Phthalocyanines: Properties and Applications; Leznoff, C. C.; Lever, A. B. P., Eds.; VCH: New York, 1989; Vol. I.