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Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer
The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods inclu...
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Theoretical investigation of the lowest singlet and triplet states in poly(paraphenylene vinylene)oligomers

J. Chem. Phys. 102, 2042 (1995); doi:10.1063/1.468726

Issue Date: 1 February 1995

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D. Beljonne and Z. Shuai
Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaires, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium

R. H. Friend
Cavendish Laboratory, Cambridge University, Madingley Road, Cambridge CB3 OHE, United Kingdom

J. L. Brédas
Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaires, Université de Mons-Hainaut, Place du Parc 20, B-7000 Mons, Belgium
Using the semiempirical intermediate neglect of differential overlap (INDO) Hamiltonian in combination with configuration interaction techniques, we calculate the optical and photoinduced absorption spectra of poly(paraphenylene vinylene) oligomers containing from two to five phenyl rings; the evolutions with chain length of the singlet–singlet and triplet–triplet excitation energies as well as the values extrapolated for the polymer are in good agreement with experiment. The geometry relaxation phenomena in the first one-photon allowed singlet excited state and in the lowest triplet state are modeled on the basis of either bond-order/bond-length relationships or the formation of (bi)polaron-type defects; the results are compared to those of direct geometry optimizations in the excited state. The different methods consistently lead to more pronounced bond-length modifications in the triplet state than in the singlet state. ©1995 American Institute of Physics.
History: Received 6 July 1994; accepted 27 October 1994
Permalink: http://link.aip.org/link/?JCPSA6/102/2042/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ct
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.)
  • YEAR: 1995

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REFERENCES (56)
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For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. Proceedings of the International Conference on the Science and Technology of Synthetic Metals, Gothenburg, Sweden, 1992;
  2. published inSynth. Met. 55–57 (1993).
  3. Handbook of Conducting Polymers, edited by T. Skotheim, Vols. 1 and 2 (Marcel Dekker, New York, 1986);
  4. Conjugated Polymers: The Novel Science and Technology of Highly Conducting and Nonlinear Optically Active Materials, edited by J. L. Brédas and R. Silbey (Kluwer, Dordrecht, 1991).
  5. J. H. Burroughes, D. D. C. Bradley, A. R. Brown, R. N. Marks, K. McKay, R. H. Friend, P. L. Burn, and A. B. Holmes, Nature (London) 347, 539 (1990).
  6. D. Braun and A. J. Heeger, Appl. Phys. Lett. 58, 1982 (1991).
  7. P. L. Burn, D. D. C. Bradley, A. R. Brown, R. N. Marks, K. McKay, R. H. Friend, P. L. Burn, and A. Kraft, J. Chem. Soc, Perkin Trans. 1992, 3225.
  8. K. Fesser, A. R. Bishop, and D. K. Campbell, Phys. Rev. B 27, 4804 (1983).
  9. A. J. Heeger, S. Kivelson, J. R. Schrieffer, and W.-P. Su, Rev. Mod. Phys. 60, 781 (1988).
  10. J. L. Brédas and G. B. Street, Acc. Chem. Res. 18, 309 (1985).
  11. R. H. Friend, D. D. C. Bradley, and P. D. Townsend, J. Phys. D 20, 1367 (1987).
  12. D. D. C. Bradley, R. H. Friend, F. L. Pratt, K. S. Wong, W. Hayes, H. Lindenberge, and S. Roth, in Electronic Properties of Conjugated Polymers, edited by H. Kuzmany, M. Mehring, and S. Roth, Springer Series in Solid State Science 76, 113 (Springer, Berlin, 1987).
  13. D. D. C. Bradley, R. H. Friend, and W. J. Feast, Synth. Met. 17, 645 (1987);
    14. D. D. C. Bradley, N. F. Colaneri, and R. H. Friend, ibid. 29, E121 (1989).
  14. N. F. Colaneri, D. D. C. Bradley, R. H. Friend, and C. W. Spangler, in Electronic Properties of Conjugated Polymers III, Springer Series in Solid State Science 91 edited by H. Kuzmany, M. Mehring, and S. Roth (Springer, Berlin, 1989), p. 91.
  15. J. Obrzut and F. E. Karasz, J. Chem. Phys. 87, 2349 (1987).
  16. K. Pichler, D. A. Halliday, D. D. C. Bradley, P. L. Burn, R. H. Friend, and A. B. Holmes, J. Phys.: Cond. Matt. 5, 7155 (1993).
  17. N. F. Colaneri, D. D. C. Bradley, R. H. Friend, P. L. Burn, A. B. Holmes, and C. W. Spangler, Phys. Rev. B 42, 11670 (1990).
  18. S. A. Brazovskii and N. N. Kirova, JETP Lett. 33, 4 (1981).
  19. W. P. Su, J. R. Schrieffer, and A. J. Heeger, Phys. Rev. Lett. 42, 1698 (1979).
  20. H. Y. Choi and M. J. Rice, Phys. Rev. B 44, 10521 (1991).
  21. U. Rauscher, H. Bässler, D. D. C. Bradley, and M. Hennecke, Phys. Rev. B 42, 9830 (1990);
    22. J. M. Oberski, A. Greiner, and H. J. Bässler, Chem. Phys. Lett. 184, 391 (1991).
  22. Z. Shuai, J. L. Brédas, and W.-P. Su, Chem. Phys. Lett. 228, 301 (1994).
  23. H. S. Woo, O. Lhost, S. C. Graham, D. D. C. Bradley, R. H. Friend, C. Quattrocchi, J. L. Brédas, R. Schenk, and K. Müllen, Synth. Met. 59, 13 (1993).
  24. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
  25. G. Mao, J. E. Fischer, F. E. Karasz, and M. J. Winokur, J. Chem. Phys. 98, 712 (1993).
  26. J. Ridley and M. Zerner, Theoret. Chim. Acta 32, 111 (1973).
  27. R. J. Buenker and S. D. Peyerimhoff, Theoret. Chim. Acta 35, 33 (1974).
  28. P. Tavan and K. Schulten, J. Chem. Phys. 85, 6602 (1986);
    29. Phys. Rev. B 36, 4337 (1987).
  29. Z. Shuai, D. Beljonne, and J. L. Brédas, J. Chem. Phys. 97, 1132 (1992).
  30. D. Beljonne, Z. Shuai, and J. L. Brédas, J. Chem. Phys. 98, 8819 (1993).
  31. D. Beljonne and J. L. Brédas, Phys. Rev. B 50, 2841 (1994).
  32. J. L. Brédas, R. R. Chance, and R. Silbey, Phys. Rev. B 26, 5843 (1982);
    33. J. L. Brédas, J. C. Scott, K. Yakushi, and G. B. Street, ibid. 30, 1023 (1984).
  33. L. Salem, inMolecular Orbital Theory of Conjugated Systems (Benjamin, New York, 1966).
  34. J. A. Bouwstra, A. Schouten, and J. Kroon, Acta Crystallogr. Sect. B 40, 428 (1975).
  35. R. H. Dyck and D. S. McClure, J. Chem. Phys. 36, 2326 (1962).
  36. W. G. Herkstroeter and D. S. McClure, J. Am. Chem. Soc. 90, 4522 (1968).
  37. D. Beljonne and J. L. Brédas (unpublished).
  38. J. R. Heflin, K. Y. Wong, O. Zamani-Khamiri, and A. F. Garito, Phys. Rev. B 38, 1573 (1988).
  39. B. M. Pierce, J. Chem. Phys. 91, 791 (1989).
  40. S. Mazumdar, D. Guo, and S. N. Dixit, Phys. Rev. B 43, 6781 (1991).
  41. D. Guo, S. Mazumdar, S. N. Dixit, Y. Kawabe, F. Jarka, and N. Peyghambrian, Phys. Rev. B 48, 1 (1993).
  42. Z. G. Soos and S. Ramasesha, J. Chem. Phys. 90, 1067 (1989).
  43. T. Ikeyama and T. Azumi, J. Phys. Chem. 89, 5332 (1985).
  44. B. Xu and S. Holdcroft, J. Am. Chem. Soc. 115, 8447 (1993).
  45. J. P. Reyftmann, J. Kagan, R. Santus, and P. Morliere, Photochem. Photobiol. 41, 1 (1985).
  46. F. Wittmann and R. H. Friend (unpublished data).
  47. L. Sebastian and G. Weiser, Phys. Rev. Lett. 46, 1156 (1981).
  48. J. M. Leng, S. Jeglinski, X. Wei, R. E. Benner, Z. V. Vardeny, F. Guo, and S. Mazumdar, Phys. Rev. Lett. 72, 156 (1994).
  49. K. Pakbaz, C. H. Lee, A. J. Heeger, T. W. Hagler, and D. McBranch, Synth. Met. 64, 295 (1994).
  50. R. N. Marks, J. J. M. Halls, D. D. C. Bradley, R. H. Friend, and A. B. Holmes, J. Phys. Cond. Matt. 6, 1379 (1994).
  51. P. Gomes da Costa and E. M. Conwell, Phys. Rev. B 48, 1993 (1993).
  52. R. A. J. Janssen, L. Smilowitz, N. S. Sariciftci, and D. Moses, J. Chem. Phys. 101, 1787 (1994).
  53. Z. G. Soos, S. Ramasesha, D. S. Galvao, and S. Etemad, Phys. Rev. B 47, 1742 (1993).
  54. L. S. Swanson, J. Shinar, and K. Yoshino, Phys. Rev. Lett. 65, 1140 (1990).
  55. L. S. Swanson, P. A. Lane, J. Shinar, and F. Wudl, Phys. Rev. B 44, 10617 (1991).
  56. L. S. Swanson, J. Shinar, A. R. Brown, D. D. C. Bradley, R. H. Friend, P. L. Burn, A. Kraft, and A. B. Holmes, Phys. Rev. B 46, 15072 (1992).
  57. J. L. Brédas, D. Beljonne, Z. Shuai, and J. M. Toussaint, Synth. Met. 43, 373 (1991).
  58. For a comprehensive review on polysilanes see, R. D. Miller and J. Michl, Chem. Rev. 89, 1359 (1989).

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