Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

Synthetic Metals

Volumn 85, Issue 1-3, 1997, Pages 1047-1050

  Champagne, Benoît ^a   Perpète, Éric A ^a   André, Jean Marie ^a   Kirtman, Bernard ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Ab initio quantum chemical methods and calculations; Non linear optical properties; Polyacetylene and derivatives

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; DERIVATIVES; HARMONIC ANALYSIS; LIGHT POLARIZATION; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NONLINEAR OPTICS; OPTICAL PROPERTIES;

VIBRATIONAL SECOND HYPERPOLARIZABILITIES;

POLYACETYLENES;

EID: 0031071856     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0379-6779(97)80146-4     Document Type: Article

References (47)

1. Int. J. Quantum Chem. special issue on Molecular Nonlinear Optics 43(1) edited by P.O. Löwdin (1992).
2. Theoretical and Computational modeling of NLO and Electronic Materials, edited by S.P. Karna and A.T. Yeates (ACS, Washington DC, 1996) ACS Symposium Series 628.
3. G.J.B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89 (1988) 385; P. Chopra, L. Carlacci, H.F. King, and P.N. Prasad, J. Chem. Phys. 93 (1989) 7120. B. Kirtman and M. Hasan, Chem. Phys. Lett. 157 (1989) 123; E.F. Archibong and A.J. Thakkar, J. Chem. Phys. 98 (1993) 8324; B. Kirtman, J.L. Toto, K.A. Robins, and M. Hasan, J. Chem. Phys. 102 (1995) 5350.
4. G.J.B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89 (1988) 385; P. Chopra, L. Carlacci, H.F. King, and P.N. Prasad, J. Chem. Phys. 93 (1989) 7120. B. Kirtman and M. Hasan, Chem. Phys. Lett. 157 (1989) 123; E.F. Archibong and A.J. Thakkar, J. Chem. Phys. 98 (1993) 8324; B. Kirtman, J.L. Toto, K.A. Robins, and M. Hasan, J. Chem. Phys. 102 (1995) 5350.
5. G.J.B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89 (1988) 385; P. Chopra, L. Carlacci, H.F. King, and P.N. Prasad, J. Chem. Phys. 93 (1989) 7120. B. Kirtman and M. Hasan, Chem. Phys. Lett. 157 (1989) 123; E.F. Archibong and A.J. Thakkar, J. Chem. Phys. 98 (1993) 8324; B. Kirtman, J.L. Toto, K.A. Robins, and M. Hasan, J. Chem. Phys. 102 (1995) 5350.
6. G.J.B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89 (1988) 385; P. Chopra, L. Carlacci, H.F. King, and P.N. Prasad, J. Chem. Phys. 93 (1989) 7120. B. Kirtman and M. Hasan, Chem. Phys. Lett. 157 (1989) 123; E.F. Archibong and A.J. Thakkar, J. Chem. Phys. 98 (1993) 8324; B. Kirtman, J.L. Toto, K.A. Robins, and M. Hasan, J. Chem. Phys. 102 (1995) 5350.
7. G.J.B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89 (1988) 385; P. Chopra, L. Carlacci, H.F. King, and P.N. Prasad, J. Chem. Phys. 93 (1989) 7120. B. Kirtman and M. Hasan, Chem. Phys. Lett. 157 (1989) 123; E.F. Archibong and A.J. Thakkar, J. Chem. Phys. 98 (1993) 8324; B. Kirtman, J.L. Toto, K.A. Robins, and M. Hasan, J. Chem. Phys. 102 (1995) 5350.
8. B. Kirtman and M. Hasan, J. Chem. Phys. 96 (1992) 470.
9. D.P. Shelton and J.E. Rice, Chem. Rev. 94 (1994) 3.
10. S.P. Karna, P.N. Prasad, and M. Dupuis, J. Chem. Phys. 94 (1991) 1171; S.P. Karna, G.B. Talapatra, W.M.K.P. Wijekoon, and P.N. Prasad, Phys. Rev. A 45 (1992) 2763; V. Keshari, W.M.K.P. Wijekoon, P.N. Prasad, and S.P. Karna, J. Phys. Chem. 99 (1995) 9045; M. Hasan, J.L. Toto, S.J. Kim, and B. Kirtman, J. Chem. Phys. 105 (1996) 186.
11. S.P. Karna, P.N. Prasad, and M. Dupuis, J. Chem. Phys. 94 (1991) 1171; S.P. Karna, G.B. Talapatra, W.M.K.P. Wijekoon, and P.N. Prasad, Phys. Rev. A 45 (1992) 2763; V. Keshari, W.M.K.P. Wijekoon, P.N. Prasad, and S.P. Karna, J. Phys. Chem. 99 (1995) 9045; M. Hasan, J.L. Toto, S.J. Kim, and B. Kirtman, J. Chem. Phys. 105 (1996) 186.
12. S.P. Karna, P.N. Prasad, and M. Dupuis, J. Chem. Phys. 94 (1991) 1171; S.P. Karna, G.B. Talapatra, W.M.K.P. Wijekoon, and P.N. Prasad, Phys. Rev. A 45 (1992) 2763; V. Keshari, W.M.K.P. Wijekoon, P.N. Prasad, and S.P. Karna, J. Phys. Chem. 99 (1995) 9045; M. Hasan, J.L. Toto, S.J. Kim, and B. Kirtman, J. Chem. Phys. 105 (1996) 186.
13. S.P. Karna, P.N. Prasad, and M. Dupuis, J. Chem. Phys. 94 (1991) 1171; S.P. Karna, G.B. Talapatra, W.M.K.P. Wijekoon, and P.N. Prasad, Phys. Rev. A 45 (1992) 2763; V. Keshari, W.M.K.P. Wijekoon, P.N. Prasad, and S.P. Karna, J. Phys. Chem. 99 (1995) 9045; M. Hasan, J.L. Toto, S.J. Kim, and B. Kirtman, J. Chem. Phys. 105 (1996) 186.
14. F. Sim, S. Chin, M. Dupuis, and J.E. Rice, J. Phys. Chem. 97 (1993) 1158; M. Jaszunski, P. Jørgensen, H. Koch, H. Agren, and T. Helgaker, J. Chem. Phys. 98 (1993) 7229; H. Sekino and R.J. Bartlett, Chem. Phys. Lett. 234 (1995) 87; J.L. Toto, T.T. Toto, C.P. de Melo, B. Kirtman, and M. Hasan, Chem. Phys. Lett. 244 (1995) 59; J.L. Toto, T.T. Toto, and C.P. de Melo, Chem. Phys. Lett. 245 (1995) 660; J.L. Toto, T.T. Toto, C.P. de Melo, and K.A. Robins, J. Chem. Phys. 102 (1995) 8048.
15. F. Sim, S. Chin, M. Dupuis, and J.E. Rice, J. Phys. Chem. 97 (1993) 1158; M. Jaszunski, P. Jørgensen, H. Koch, H. Agren, and T. Helgaker, J. Chem. Phys. 98 (1993) 7229; H. Sekino and R.J. Bartlett, Chem. Phys. Lett. 234 (1995) 87; J.L. Toto, T.T. Toto, C.P. de Melo, B. Kirtman, and M. Hasan, Chem. Phys. Lett. 244 (1995) 59; J.L. Toto, T.T. Toto, and C.P. de Melo, Chem. Phys. Lett. 245 (1995) 660; J.L. Toto, T.T. Toto, C.P. de Melo, and K.A. Robins, J. Chem. Phys. 102 (1995) 8048.
16. F. Sim, S. Chin, M. Dupuis, and J.E. Rice, J. Phys. Chem. 97 (1993) 1158; M. Jaszunski, P. Jørgensen, H. Koch, H. Agren, and T. Helgaker, J. Chem. Phys. 98 (1993) 7229; H. Sekino and R.J. Bartlett, Chem. Phys. Lett. 234 (1995) 87; J.L. Toto, T.T. Toto, C.P. de Melo, B. Kirtman, and M. Hasan, Chem. Phys. Lett. 244 (1995) 59; J.L. Toto, T.T. Toto, and C.P. de Melo, Chem. Phys. Lett. 245 (1995) 660; J.L. Toto, T.T. Toto, C.P. de Melo, and K.A. Robins, J. Chem. Phys. 102 (1995) 8048.
17. F. Sim, S. Chin, M. Dupuis, and J.E. Rice, J. Phys. Chem. 97 (1993) 1158; M. Jaszunski, P. Jørgensen, H. Koch, H. Agren, and T. Helgaker, J. Chem. Phys. 98 (1993) 7229; H. Sekino and R.J. Bartlett, Chem. Phys. Lett. 234 (1995) 87; J.L. Toto, T.T. Toto, C.P. de Melo, B. Kirtman, and M. Hasan, Chem. Phys. Lett. 244 (1995) 59; J.L. Toto, T.T. Toto, and C.P. de Melo, Chem. Phys. Lett. 245 (1995) 660; J.L. Toto, T.T. Toto, C.P. de Melo, and K.A. Robins, J. Chem. Phys. 102 (1995) 8048.
18. F. Sim, S. Chin, M. Dupuis, and J.E. Rice, J. Phys. Chem. 97 (1993) 1158; M. Jaszunski, P. Jørgensen, H. Koch, H. Agren, and T. Helgaker, J. Chem. Phys. 98 (1993) 7229; H. Sekino and R.J. Bartlett, Chem. Phys. Lett. 234 (1995) 87; J.L. Toto, T.T. Toto, C.P. de Melo, B. Kirtman, and M. Hasan, Chem. Phys. Lett. 244 (1995) 59; J.L. Toto, T.T. Toto, and C.P. de Melo, Chem. Phys. Lett. 245 (1995) 660; J.L. Toto, T.T. Toto, C.P. de Melo, and K.A. Robins, J. Chem. Phys. 102 (1995) 8048.
19. F. Sim, S. Chin, M. Dupuis, and J.E. Rice, J. Phys. Chem. 97 (1993) 1158; M. Jaszunski, P. Jørgensen, H. Koch, H. Agren, and T. Helgaker, J. Chem. Phys. 98 (1993) 7229; H. Sekino and R.J. Bartlett, Chem. Phys. Lett. 234 (1995) 87; J.L. Toto, T.T. Toto, C.P. de Melo, B. Kirtman, and M. Hasan, Chem. Phys. Lett. 244 (1995) 59; J.L. Toto, T.T. Toto, and C.P. de Melo, Chem. Phys. Lett. 245 (1995) 660; J.L. Toto, T.T. Toto, C.P. de Melo, and K.A. Robins, J. Chem. Phys. 102 (1995) 8048.
20. D.M. Bishop, Int. Rev. Phys. Chem. 13 (1994) 21; K.V. Mikkelsen, Y. Luo, H. Ågren, and P. Jørgensen, J. Chem. Phys. 100 (1994) 8240; R. Cammi, M. Cossi, and J. Tomasi, J. Chem. Phys. 104 (1996) 4611.
21. D.M. Bishop, Int. Rev. Phys. Chem. 13 (1994) 21; K.V. Mikkelsen, Y. Luo, H. Ågren, and P. Jørgensen, J. Chem. Phys. 100 (1994) 8240; R. Cammi, M. Cossi, and J. Tomasi, J. Chem. Phys. 104 (1996) 4611.
22. D.M. Bishop, Int. Rev. Phys. Chem. 13 (1994) 21; K.V. Mikkelsen, Y. Luo, H. Ågren, and P. Jørgensen, J. Chem. Phys. 100 (1994) 8240; R. Cammi, M. Cossi, and J. Tomasi, J. Chem. Phys. 104 (1996) 4611.
23. A. Willets and J.E. Rice, J. Chem. Phys. 99 (1993) 4126; S. Di Bella, T.J. Marks and M.A. Ratner, J. Am. Chem. Soc. 116 (1994) 4440; C. Dehu, F. Meyers, E. Hendricks, K. Clays, A. Persoons, S.R. Marder and J.L. Brédas J. Am. Chem. Soc. 117 (1995) 10127.
24. A. Willets and J.E. Rice, J. Chem. Phys. 99 (1993) 4126; S. Di Bella, T.J. Marks and M.A. Ratner, J. Am. Chem. Soc. 116 (1994) 4440; C. Dehu, F. Meyers, E. Hendricks, K. Clays, A. Persoons, S.R. Marder and J.L. Brédas J. Am. Chem. Soc. 117 (1995) 10127.
25. A. Willets and J.E. Rice, J. Chem. Phys. 99 (1993) 4126; S. Di Bella, T.J. Marks and M.A. Ratner, J. Am. Chem. Soc. 116 (1994) 4440; C. Dehu, F. Meyers, E. Hendricks, K. Clays, A. Persoons, S.R. Marder and J.L. Brédas J. Am. Chem. Soc. 117 (1995) 10127.
26. D.M. Bishop, Rev. Mod. Phys. 62 (1990) 343.
27. B. Kirtman and D.M. Bishop, Chem. Phys. Lett. 175 (1990) 601; D.M. Bishop and B. Kirtman, J. Chem. Phys. 95 (1991) 2646; ibidem 97 (1992) 5255.
28. B. Kirtman and D.M. Bishop, Chem. Phys. Lett. 175 (1990) 601; D.M. Bishop and B. Kirtman, J. Chem. Phys. 95 (1991) 2646; ibidem 97 (1992) 5255.
29. B. Kirtman and D.M. Bishop, Chem. Phys. Lett. 175 (1990) 601; D.M. Bishop and B. Kirtman, J. Chem. Phys. 95 (1991) 2646; ibidem 97 (1992) 5255.
30. J. Martí, J.L. Andrés, J. Bertrán, and M. Duran, Mol. Phys. 80 (1993) 625; J. Martí and D.M. Bishop, J. Chem. Phys. 99 (1993) 3860; M.J. Cohen, A. Willets, R.D. Amos, and N.C. Handy, J. Chem. Phys. 100 (1994) 467.
31. J. Martí, J.L. Andrés, J. Bertrán, and M. Duran, Mol. Phys. 80 (1993) 625; J. Martí and D.M. Bishop, J. Chem. Phys. 99 (1993) 3860; M.J. Cohen, A. Willets, R.D. Amos, and N.C. Handy, J. Chem. Phys. 100 (1994) 467.
32. J. Martí, J.L. Andrés, J. Bertrán, and M. Duran, Mol. Phys. 80 (1993) 625; J. Martí and D.M. Bishop, J. Chem. Phys. 99 (1993) 3860; M.J. Cohen, A. Willets, R.D. Amos, and N.C. Handy, J. Chem. Phys. 100 (1994) 467.
33. D.M. Bishop, M. Hasan, and B. Kirtman, J. Chem. Phys. 103 (1995) 4157.
34. D.M. Bishop and E.K. Dalskov, J. Chem. Phys. 104 (1996) 1004.
35. B. Kirtman in Ref. 2, p. 58.
36. D.M. Bishop, B. Kirtman, H.A. Kurtz and J.E. Rice, J. Chem. Phys. 98 (1993) 8024.
37. D.M. Bishop, J. Pipin and B. Kirtman, J. Chem. Phys. 102 (1995) 677.
38. M. Del Zoppo, C. Castiglioni, G. Zerbi, M. Rui, and M. Gussoni, Synth. Met. 51 (1992) 135. C. Castiglioni, M. del Zoppo, P. Zuliani, and G. Zerbi, Synth. Met. 99 (1995) XX.
39. M. Del Zoppo, C. Castiglioni, G. Zerbi, M. Rui, and M. Gussoni, Synth. Met. 51 (1992) 135. C. Castiglioni, M. del Zoppo, P. Zuliani, and G. Zerbi, Synth. Met. 99 (1995) XX.
40. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, S.R. Marder, and J.W. Perry, J. Chem. Phys. 103 (1995) 9935. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, C. Andraud, T. Brotin, and A. Collet, J. Phys. Chem. 99 (1995) 16242. M. Del Zoppo, C. Castiglioni, and G. Zerbi, Nonlinear Optics 9 (1995) 73.
41. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, S.R. Marder, and J.W. Perry, J. Chem. Phys. 103 (1995) 9935. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, C. Andraud, T. Brotin, and A. Collet, J. Phys. Chem. 99 (1995) 16242. M. Del Zoppo, C. Castiglioni, and G. Zerbi, Nonlinear Optics 9 (1995) 73.
42. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, S.R. Marder, and J.W. Perry, J. Chem. Phys. 103 (1995) 9935. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, C. Andraud, T. Brotin, and A. Collet, J. Phys. Chem. 99 (1995) 16242. M. Del Zoppo, C. Castiglioni, and G. Zerbi, Nonlinear Optics 9 (1995) 73.
43. B. Kirtman, B. Champagne, and J.M. André, J. Chem. Phys. 104 (1996) 4125.
44. B. Champagne, Chem. Phys. Lett., submitted.
45. W.J. Hehre, R. Ditchfield, and J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
46. M.J. Frisch et al. Gaussian 94, Revision B.1 (Carnegie-Mellon University, Pittsburgh, PA, 1995).
47. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jansen, S. Koseki, M. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347.