Improved quantum mechanical study of the potential energy surface for the bithiophene molecule

Journal of Chemical Physics

Volumn 113, Issue 10, 2000, Pages 4206-4215

  Duarte, Hélio A ^a   Dos Santos, Hélio F ^b   Rocha, Willian R ^b   De Almeida, Wagner B ^a,c,d  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

^b Nucleo Estud em Quim Computacional   (Brazil)

^c Nucleo Estud em Quim Computacional   (Brazil)

^d FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CORRELATION METHODS; GIBBS FREE ENERGY; POTENTIAL ENERGY; QUANTUM THEORY; SULFUR COMPOUNDS;

BITHIOPHENE; DENSITY FUNCTIONAL THEORY (DFT); THERMAL ENERGY;

MOLECULAR PHYSICS;

EID: 0034622746     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1288383     Document Type: Article

References (50)

1. (a) J. Roncali, Chem. Rev. 92, 711 (1992);
2. (b) B. Wessling, Adv. Mater. 3, 507 (1991):
3. (c) F. Garnier, Angew. Chem. Int. Ed. Engl. 28, 513 (1989);
4. (d) A. O. Patil, A. J. Heeger, and F. Wudl, Chem. Rev. 88, 183 (1988).
5. S. Hotta and K. Waragai, Adv. Mater. 5, 896 (1993).
6. (a) P. Bäuerle, U. Segelbacher, K.-U. Gaudl, D. Huttenlocher, and M. Mehring, Angew. Chem. Int. Ed. Engl. 32, 76 (1993);
7. (b) G. Horowitz, A. Yassar, and H. J. von Bardeleben, Synth. Met. 62, 245 (1994);
8. (c) Ch. Ehrendorfer and A. Karpfen, J. Phys. Chem. 98, 7492 (1994).
9. Z. Mo, K.-B. Lee, V. B. Moon, M. Kobayashi, A. J. Heefer, and F. Wudl, Macromolecules 18, 1972 (1985).
10. (a) S. Brückner and W. Porzio, Makromol. Chem. 189, 961 (1988);
11. (b) T. Yamamoto, A. Morita, Y. Miyazaki, T. Maruyama, H. Wakayama, Z. Zhou, Y. Nakamura, T. Kanhara, S. Sasaki, and K. Kubota, Macromolecules 25, 1214 (1992).
12. S. Samdal, E. J. Samuelsen, and H. V. Volden, Synth. Met. 59, 259 (1993).
13. E. Orti, P. M. Viruela, J. Sánchez-Marín, and F. Tomás, J. Phys. Chem. 99, 4955 (1995).
14. A. Karpfen, C. H. Choi, and M. Kertesz, J. Phys. Chem. 101, 7426 (1997).
15. P. M. Viruela, R. Viruela, and E. Ortí, Int. J. Quantum Chem. 70, 303 (1998).
16. (a) I. N. Levine, Quantum Chemistry, 4th ed. (Prentice Hall, Englewood Cliffs, NJ, 1991);
17. (b) R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
18. (a) C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934);
19. (b) S. Saebo and J. Almlof, Chem. Phys. Lett. 154, 83 (1989).
20. (a) R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971);
21. (b) W. J. Hehre, R. Ditchfield, and J. A. Pople, ibid. 56, 2257 (1972);
22. (c) P. C. Hariharan and J. A. Pople, Mol. Phys. 27, 209 (1974);
23. (d) M. S. Gordon, Chem. Phys. Lett. 76, 163 (1980);
24. (e) P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
25. (a) R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980);
26. (b) A. D. McLean and G. S. Chandler, ibid. 72, 5639 (1980).
27. T. H. Dunning and P. J. Hay, Modern Theoretical Chemistry, edited by H. F. Schaefer III (Plenum, New York, 1976), Vol. 3, p. 1.
28. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
29. (a) Gaussian/DFT Supplement Manual;
30. (b) A. D. Becke, J. Chem. Phys. 98, 1372 (1993); 98, 5648 (1993);
31. (b) A. D. Becke, J. Chem. Phys. 98, 1372 (1993); 98, 5648 (1993);
32. (c) P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 1623 (1994).
33. (a) A. D. Becke, Phys. Rev. A 38, 3098 (1988);
34. (b) C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1993).
35. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
36. E. Proynov, E. Ruiz, A. Vela, and D. R. Salahub, Int. J. Quantum Chem. 29, 61 (1995); see also Ref. 17.
37. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); see also Ref. 19.
38. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory (Dover, New York, 1996).
39. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
40. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
41. (a) J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987);
42. (b) J. Almlöf, T. Helgaker, and P. R. Taylor, ibid. 92, 3029 (1988).
43. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983).
44. GAUSSIAN 94, Revision D. 4 edited by M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewan, M. Head-Gordon, C. Gonzalez, and J. A. Pople (Gaussian, Pittsburgh, PA, 1995).
45. DEMON-KS, M. E. Casida, C. Daul, A. Goursot, A. Koester, L. Pettersson, E. Proynov, A. St. Amant, D. R. Salahub, H. A. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, F. Sim, and A. Vela, DEMON SOFTWARE-DEMON-KS3 MODULE, Université de Montréal, 1996.
46. J. E. Chadwick and B. E. Kohler, J. Phys. Chem. 98, 3631 (1994).
47. See, for example, W. B. De Almeida, Química Nova (2000).
48. M. A. De Oliveira, H. F. Dos Santos, and W. B. De Almeida, Phys. Chem. Chem. Phys. 2, 3373 (2000).
49. (a) Internal Rotation in Molecules, edited by W. J. Orville-Thomas (Wiley, London, 1974);
50. (b) J. A. Pople, J. Am. Chem. Soc. 92, 4786 (1970).