Ab initio study of nonhomogeneous broadening of the zero-field splitting of triplet guest molecules in diluted glasses

Journal of Chemical Physics

Volumn 119, Issue 6, 2003, Pages 3120-3129

  Loboda, Oleksandr ^a   Minaev, Boris ^a   Vahtras, Olav ^a   Rudd, Kenneth ^b   Agren, Hans ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; AROMATIC COMPOUNDS; CALCULATIONS; FUNCTIONS; MATHEMATICAL MODELS; MICROWAVES; MOLECULAR DYNAMICS; MOLECULES; PARAMAGNETIC RESONANCE; PHOSPHORESCENCE;

DIPOLAR INTERACTION; ISOTROPIC SOLVENTS; MAGNETIC TRANSITIONS; NONHOMOGENEOUS BROADENING; TRIPLET GUEST MOLECULES; ZERO FIELD SPLITTING;

GLASS;

EID: 84962425241     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1589732     Document Type: Article

References (54)

1. M. Sharnoff, J. Chem. Phys. 46, 3263 (1967).
2. M. El-Sayed, in MTP International Review of Science, Spectroscopy, edited by A. Ramsey and D. Ramsey (Butterworth, London, 1972), p. 119.
3. A. Kwiram, MTP Int. Rev. Sci. Phys. Chem. 4, 271 (1972).
4. M. Schwoerer and H. Sixl, Chem. Phys. Lett. 2, 14 (1968).
5. J. Schmidt and J. van der Waals, Chem. Phys. Lett. 3, 546 (1969).
6. J. Schmidt, D. Antheunis, and J. van der Waals, Mol. Phys. 22, 1 (1971).
7. Y. Serebrennikov and B. Minaev, Chem. Phys. 114, 359 (1987).
8. Y. Serebrennikov, B. Minaev, and R. Mukhin, Zh. Fiz. Khim. 63, 730 (1989).
9. C. Hutchinson and B. Mangum, J. Chem. Phys. 32, 1261 (1960).
10. S. Boorstein and M. Gouterman, J. Chem. Phys. 39, 2443 (1963).
11. B. F. Minaev, Ph.D. dissertation, Tomsk State University, 1973 (in Russian).
12. B. Minaev, Fiz. Mol., Naukova Dumka, Kiev 7, 34 (1979).
13. J. Lemaistre and A. Zewail, Chem. Phys. Lett. 68, 302 (1979).
14. E. Shpol'skii, Sov. Phys. Usp. 6, 411 (1963).
15. L. Cheng and A. Kwiram, Chem. Phys. Lett. 4, 457 (1969).
16. J. von Schutz, J. Zuclich, and A. Maki, J. Am. Chem. Soc. 96, 714 (1974).
17. J. van Egmond, B. Kohler, and I. Chan, Chem. Phys. Lett. 34, 423 (1975).
18. A. Kwiram, J. Ross, and D. Deranleau, Chem. Phys. Lett. 54, 506 (1978).
19. S. Clark and D. Tinti, Chem. Phys. 51, 17 (1980).
20. R. Williamson and A. Kwiram, J. Chem. Phys. 88, 6092 (1988).
21. T. Alfredson and A. Maki, Biochemistry 30, 9665 (1991).
22. G. Gradle, J. Friedrich, and B. Kohler, J. Chem. Phys. 84, 2079 (1986).
23. G. Gradle and J. Friedrich, Chem. Phys. Lett. 114, 543 (1985).
24. B. Minaev, O. Loboda, O. Vahtras, K. Ruud, and H. Ågren, Theor. Chem. Acc. (to be published).
25. R. Cammi and J. Tomasi, J. Comput. Chem. 16, 1449 (1995).
26. O. Vahtras, B. Minaev, O. Loboda, H. Ågren, and K. Ruud, Chem. Phys. 279, 133 (2002).
27. T. Helgaker, H. J. A. Jensen, P. Jørgensen et al., DALTON 1.2, see http://www.kjemi.uio.no/software/dalton.html (1997).
28. B. Schimmelpfennig, AMFI, An Atomic Mean-Field Spin - Orbit Integral Program (Stockholm University, Stockholm, Sweden, 1996).
29. K. Anderson, M. P. Fülscher, G. Karlström et al., MOLCAS Version 3, Dept. of Theor. Chem., Chem. Center, Univ. Of Lund, P.O.B. 124, S-221 00 Lund, Sweden, 1994.
30. R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud, and K. V. Mikkelsen, J. Chem. Phys. 117, 13 (2002).
31. S. P. McGlynn, T. Azumi, and M. Kinoshita, Molecular Spectroscopy of the Triplet State (Prentice-Hall, Englewood Cliffs, NJ, 1969).
32. J. Ellenbogen, D. Feller, and E. Davidson, J. Phys. Chem. 86, 1583 (1982).
33. M. Donckers, A. Schwencke, E. Groenen, and J. Schmidt, J. Chem. Phys. 97, 110 (1992).
34. V. Bakken and T. Helgaker, J. Chem. Phys. 117, 9160 (2002).
35. R. Cammi, L. Frediani, K. Ruud, B. Mennucci, and J. Tomasi, (unpublished).
36. L. Frediani, R. Cammi, K. Ruud, B. Mennucci, and J. Tomasi, (unpublished).
37. W. R. Wadt, W. A. Goddard III, and T. H. Dunning, J. Chem. Phys. 65, 438 (1976).
38. T. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
39. K. Andersson, M. Barysz, A. Bernhardsson et al., MOLCAS Version 5, Lund University, Sweden, 2000.
40. A. Becke, J. Chem. Phys. 98, 5648 (1993).
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
42. V. Barone, in Recent Advances in Density Functional Methods (Part 1), edited by D. P. Chong (World Scientific, Singapore, 1995), p. 287.
43. S. Miertus and J. Tomasi, Chem. Phys. 65, 239 (1982).
44. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
45. H. Ågren, O. Vahtras, and B. Minaev, Adv. Quantum Chem. 27, 71 (1996).
46. A. Komura, K. Uchida, M. Yagi, and J. Higuchi, J. Photochem. Photobiol., 42, 293 (1988).
47. S. Clark and D. Tinti, Chem. Phys. 51, 17 (1980).
48. B. Minaev and Y. Serebrennikov, Izv. Vyssh. Uchebn. Zaved. Fiz. 5, 27 (1978).
49. B. Minaev, I. Danilovich, and Y. Serebrennikov, in Dynamics of Triplet Excitations in Molecular Crystals (Naukova Dumka, Kiev, 1989), p. 109 (in Russian).
50. M. Sharnoff, Chem. Phys. Lett. 2, 498 (1969).
51. D. Burland and J. Schmidt, Mol. Phys. 22, 19 (1971).
52. R. M. Hochstrasser and T. Lin, J. Chem. Phys. 53, 2676 (1970).
53. S. Mattar and A. Stephens, J. Phys. Chem. A 104, 3718 (2000).
54. S. Mattar, Chem. Phys. Lett. 287, 608 (1998).