Vibrational and electronic second hyperpolarizabilities of all-trans polysilane chains

Journal of Chemical Physics

Volumn 109, Issue 11, 1998, Pages 4624-4637

  Perpète, Eric A ^a   André, Jean Marie ^a   Champagne, Benoit ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000429356     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477067     Document Type: Article

References (119)

1. (a) Organic Materials for Nonlinear Optics, edited by D. S. Chemla and J. Zyss (Academic, New York, 1987), Vols. I and II;
2. (b) Introduction to Nonlinear Optical Effects in Molecules and Polymers, edited by P. Prasad and D. J. Williams (Wiley, New York, 1991);
3. (c) Molecular Nonlinear Optics, Materials, Physics, and Devices, edited by J. Zyss (Academic, New York, 1993);
4. (d) Theoretical and Computational Modeling of NLO and Electronic Materials, edited by S. P. Karna and A. T. Yeates (ACS Symposium Series, New York, 1995);
5. (e) Chem. Rev., thematic issue on Optical Nonlinearities in Chemistry 94(1), (1994), edited by J. Michl;
6. (f) Int. J. Quantum Chem. special issue on Molecular Nonlinear Optics 43, (1992), edited by P. O. Löwdin.
7. (a) T. Asuke, Y. Chien-Hua, and R. West, Macromolecules 27, 2023 (1994);
8. (b) S. Demoustier-Champagne, A.-F. de Mahieu, J. Devaux, R. Fayt, and Ph. Teyssié, J. Polym. Sci., Part A: Polym. Chem. 31, 2009 (1993);
9. (c) B. M. Klemann, R. West, and J. A. Koutsky, Macromolecules 29, 198 (1996);
10. (d) S. Demoustier-Champagne, A. Jonas, and J. Devaux, J. Polym. Sci., Part B: Polym. Phys. 35, 1727 (1997);
11. (e) S. Demoustier-Champagne, I. Canivet, J. Devaux, and R. Jérome, J. Polym. Sci., Part A: Polym. Chem. 35, 1939 (1997).
12. (a) J. F. Rabolt, D. Hofer, and R. D. Miller, Macromolecules 19, 611 (1986);
13. (b) L. A. Harrah and J. M. Ziegler, Macromolecules 20, 601 (1987);
14. (c) R. West, J. Organomet. Chem. 300, 433 (1989);
15. (d) R. D. Miller and J. Michl, Chem. Rev. 89, 1359 (1989);
16. (e) Silicon Based Polymer Science, edited by J. M. Ziegler and F. W. Gordon Fearon (ACS 224, Washington, 1990);
17. (f) J. Michl, Synth. Met. 49/50, 367 (1992);
18. (g) K. Song, R. D. Miller, and J. F. Rabolt, Macromolecules 26, 3232 (1993);
19. (h) H. Suzuki, H. Meyer, S. Hashino, and D. Haaser, J. Appl. Phys. 78, 2684 (1995);
20. (i) H. Okumoto, M. Shimomura, N. Minami, and Y. Tanabe, Solid State Commun. 104, 131 (1997).
21. (a) F. Kajzar, J. Messier, and C. Rosilio, J. Appl. Phys. 60, 3040 (1986);
22. (b) J. C. Baumert, G. C. Bjorklund, D. H. Jundt, M. C. Jurich, H. Looser, R. D. Miller, J. Rabolt, R. Sooriyakumaran, J. D. Swaelen, and R. J. Twieg, Appl. Phys. Lett. 53, 1147 (1988);
23. (c) D. J. McGraw, A. E. Siegman, G. M. Wallraff, and R. D. Miller, Appl. Phys. Lett. 54, 1713 (1989);
24. (d) L. Yang, R. Dorsinville, R. R. Alfano, W. K. Zou, and N. L. Yang, Opt. Lett. 16, 758 (1991);
25. (e) F. M. Schellenberg, R. L. Byer, R. D. Miller, R. H. French, S. S. Kano, Y. Takahashi, Y. Shiraki, and R. Ito, in Inorganic and Organometallic Oligomers and Polymers, edited by J. F. Harrod and R. M. Laine (Kluwer, The Netherlands, 1991), p. 73;
26. (f) T. Hasewaga, Y. Iwasa, H. Kishida, T. Koda, Y. Tokura, H. Tachibana, and Y. Kawabata, Phys. Rev. B 45, 6317 (1992);
27. (g) H. Kishida, T. Hasegawa, Y. Iwasa, T. Koda, Y. Tokura, H. Tachibana, M. Matsumoto, S. Wada, T. T. Lay, and H. Tashiro, Phys. Rev. B 50, 7786 (1994).
28. J.-M. André and J. Delhalle, Chem. Rev. 91, 843 (1991).
29. D. M. Bishop, Adv. Quantum Chem. 25, 1 (1994).
30. B. Kirtman, in Theoretical and Computational Modeling of NLO and Electronic Materials, edited by S. P. Karna and A. T. Yeates (ACS Symposium Series, New York, 1996), Vol. 628, p. 58.
31. B. Kirtman and B. Champagne, Int. Rev. Phys. Chem. 16, 389 (1997).
32. (a) H. Teramae and K. Takeda, J. Am. Chem. Soc. 109, 4140 (1987);
33. (b) J. V. Ortiz and J. W. Mintmire, J. Am. Chem. Soc. 110, 4522 (1988);
34. (c) J. W. Mintmire, Phys. Rev. B 39, 13350 (1989);
35. (d) M. Sprinborg, Phys. Rev. B 40, 7839 (1989);
36. (e) H. Teramae and K. Takeda, J. Am. Chem. Soc. 111, 1281 (1989);
37. (f) N. Matsumoto and H. Teramae, J. Am. Chem. Soc. 113, 4481 (1991);
38. (g) S. Suhai, Int. J. Quantum Chem. S27, 130 (1993).
39. R. Crespo, M. C. Piqueras, and F. Tomas, J. Chem. Phys. 100, 6953 (1994).
40. H. Sun, Macromolecules 28, 701 (1995).
41. (a) J. V. Ortiz and J. W. Mintmire, J. Phys. Chem. 95, 8609 (1991);
42. (b) J. V. Ortiz, J. Chem. Phys. 94, 6064 (1991);
43. (c) J. V. Ortiz, Polyhedron 10, 1285 (1991);
44. (d) J. V. Ortiz and C. McMichael Rohlfing, Macromolecules 26, 7282 (1993).
45. J. T. Nelson and W. J. Pietro, J. Phys. Chem. 92, 1365 (1988).
46. (a) K. Takeda, H. Teramae, and N. Matsumoto, J. Am. Chem. Soc. 108, 8186 (1986);
47. (b) R. Crespo, M. C. Piqueras, E. Ortì, and F. Tomàs, Synth. Met. 54, 173 (1993);
48. (c) K. Takeda, J. Phys. Soc. Jpn. 63, 1 (1994).
49. J.-M. André, Int. J. Quantum Chem. S24, 65 (1990).
50. V. Balaji and J. Michl, Polyhedron 10, 1265 (1991);
51. Z. Liu, K. Terakura, S. Abe, and J. F. Harris, J. Chem. Phys. 105, 8237 (1996).
52. (a) Y. P. Sun, Y. Hamada, L. M. Huang, J. Maxka, J. S. Hsiao, R. West, and J. Michl, J. Am. Chem. Soc. 114, 6301 (1992);
53. (b) H. S. Plitt and J. Michl, Chem. Phys. Lett. 198, 400 (1992);
54. (c) H. S. Plitt, V. Balaji, and J. Michl, Chem. Phys. Lett. 213, 158 (1993).
55. (a) C. X. Cui, A. Karpfen, and M. Kertesz, Macromolecules 23, 3302 (1990);
56. (b) C. X. Cui and M. Kertesz, Macromolecules 25, 1103 (1992);
57. (c) C. B. Musgrave, S. Dasgupta, and W. A. Goddard III, J. Phys. Chem. 93, 13321 (1995).
58. R. W. Bigelow and K. M. McGraene, J. Polym. Sci., Polym. Phys. Ed. 24, 1233 (1986).
59. B. Kirtman and M. Hasan, J. Chem. Phys. 96, 470 (1992).
60. B. Kirtman, J. L. Toto, K. A. Robins, and M. Hasan, J. Chem. Phys. 102, 5350 (1995).
61. E. A. Perpète, B. Champagne, and B. Kirtman, J. Chem. Phys. 107, 2463 (1997).
62. E. A. Perpète, B. Champagne, J.-M. André, and B. Kirtman, J. Mol. Struct. (THEOCHEM) 425, 115 (1998).
63. B. Champagne and J.-M. André, Int. J. Quantum Chem. 45, 1009 (1992);
64. B. Champagne and J.-M. André, Nonlinear Opt. 9, 25 (1995).
65. (a) J. V. Ortiz and C. McMichael Rohlfing, Chem. Phys. Lett. 280, 239 (1997);
66. (b) T. Hamada, J. Chem. Soc., Faraday Trans. 94, 509 (1998).
67. C. E. Dykstra, J. Chem. Educ. 65, 198 (1988);
68. D. M. Bishop, Rev. Mod. Phys. 62, 343 (1990).
69. (a) M. Del Zoppo, C. Castiglioni, G. Zerbi, M. Rui, and M. Gussoni, Synth. Met. 51, 135 (1992);
70. (b) M. Del Zoppo, C. Castiglioni, M. Veronelli, and G. Zerbi, Synth. Met. 57, 3919 (1993);
71. (c) C. Castiglioni, M. Del Zoppo, P. Zulliani, and G. Zerbi, Synth. Met. 74, 171 (1995).
72. D. M. Bishop, Synth. Met. 68, 293 (1995).
73. B. Champagne, E. A. Perpète, J.-M. André, and B. Kirtman, Synth. Met. 85, 1047 (1997);
74. B. Champagne and B. Kirtman, J. Chem. Phys. (in preparation).
75. B. Champagne, E. A. Perpète, J.-M. André, and B. Kirtman, J. Chem. Soc., Faraday Trans. 91, 1641 (1995).
76. B. Champagne, E. A. Perpète, and J.-M. André, J. Mol. Struct.: THEOCHEM 391, 67 (1997).
77. B. Kirtman, B. Champagne, and J.-M. André, J. Chem. Phys. 104, 4125 (1996).
78. B. J. Orr and J. F. Ward, Mol. Phys. 20, 513 (1971);
79. D. M. Bishop, J. Chem. Phys. 100, 6535 (1994).
80. D. M. Bishop and B. Kirtman, J. Chem. Phys. 95, 2646 (1991).
81. D. M. Bishop, B. Kirtman, and B. Champagne, J. Chem. Phys. 107, 5780 (1997).
82. H. Sekino and R. J. Bartlett, J. Chem. Phys. 85, 976 (1986);
83. S. P. Karna and M. Dupuis, J. Comput. Chem. 12, 487 (1991).
84. P. W. Langhoff, M. Karplus, and R. P. Hurst, J. Chem. Phys. 44, 505 (1966);
85. T. C. Caves and M. Karplus, J. Chem. Phys. 50, 3649 (1969);
86. C. E. Dykstra and P. G. Jasien, Chem. Phys. Lett. 109, 388 (1984).
87. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, New York, 1973);
88. J. Oddershede, P. Jørgensen, and D. L. Yeager, Comput. Phys. Rep. 2, 33 (1984);
89. P. Norman, D. Jonsson, O. Vahtras, and H. Ågren, Chem. Phys. Lett. 242, 7 (1995).
90. M. Dupuis, A. Marquez, and E. R. Davidson, HONDO95-3 from CHEM-Station, 1995, IBM Corporation, Neighborhood Road, Kingston, New York 12401.
91. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
92. J. L. Toto, T. T. Toto, C. P. de Melo, M. Hasan, and B. Kirtman, Chem. Phys. Lett. 244, 59 (1995);
93. J. L. Toto, T. T. Toto, and C. P. de Melo, Chem. Phys. Lett. 245, 660 (1995);
94. J. L. Toto, T. T. Toto, C. P. de Melo, and K. Robins, J. Chem. Phys. 102, 8048 (1995).
95. D. Jacquemin, B. Champagne, and J.-M. André, Int. J. Quantum Chem. 65, 679 (1997).
96. B. Champagne, E. A. Perpète, and J.-M. André, J. Chem. Phys. 101, 10796 (1994).
97. D. M. Bishop and D. W. De Kee, J. Chem. Phys. 104, 9876 (1996).
98. D. M. Bishop and D. W. De Kee, J. Chem. Phys. 105, 8247 (1996).
99. B. Kirtman and D. M. Bishop, Chem. Phys. Lett. 175, 601 (1990).
100. D. M. Bishop and B. Kirtman, J. Chem. Phys. 97, 5255 (1992).
101. D. M. Bishop, M. Hasan, and B. Kirtman, J. Chem. Phys. 103, 4157 (1995).
102. D. S. Elliott and J. F. Ward, Mol. Phys. 51, 45 (1984).
103. GAUSSIAN 94, Revision B.1, 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. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople (Gaussian, Inc., Pittsburgh PA, 1995).
104. J. M. Luis, M. Duran, and J. L. Andrès, J. Chem. Phys. 107, 1501 (1997).
105. J. M. Luis, J. Martì, M. Duran, J. L. Andrès, and B. Kirtman, J. Chem. Phys. 108, 4123 (1998).
106. D. M. Bishop, Adv. Chem. Phys. (to appear).
107. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
108. G. J. B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89, 385 (1988).
109. B. Champagne, D. Jacquemin, J. M. André, and B. Kirtman, J. Phys. Chem. A 101, 3158 (1997).
110. B. Champagne, E. A. Perpète, and J. M. André, Int. J. Quantum Chem. (accepted).
111. P. Vora, S. A. Solin, and P. John, Phys. Rev. B 29, 3423 (1984).
112. B. Albinsson, H. Teramae, H. S. Plitt, L. M. Goss, M. Schmidbaur, and J. Michl, J. Phys. Chem. 100, 8681 (1996).
113. M. Shimomura, T. Yatabe, A. Kaito, and Y. Tanaba, Macromolecules 30, 5570 (1997).
114. L. A. Leites, S. S. Bukalov, T. S. Yadritzeva, M. K. Mokhov, B. A. Antipova, T. M. Frunze, and V. V. Dementev, Macromolecules 25, 2991 (1992).
115. S. Furukawa, N. Matsumoto, T. Toriyama, and N. Yabumoto, J. Appl. Phys. 58, 4658 (1985).
116. D. M. Bishop, J. M. Luis, and B. Kirtman, J. Chem. Phys. 108, 10013 (1998).
117. L. Yang, Q. Z. Wang, P. P. Ho, R. Dorsinville, R. R. Alfano, W. K. Zou, and N. L. Yang, Appl. Phys. Lett. 53, 1245 (1988).
118. S. P. Karna, G. B. Talapatra, and P. N. Prasad, J. Chem. Phys. 95, 5873 (1991).
119. E. A. Perpète, J. M. André, and B. Champagne (unpublished).