Second-order ab initio Møller-Plesset study of optimum chain length for total (electronic plus vibrational) β(-ωσ;ω1,ω2) of a prototype push-pull polyene

Journal of Physical Chemistry A

Volumn 105, Issue 42, 2001, Pages 9748-9755

  Jacquemin, Denis ^a,d   Champagne, Benoît ^a,d   Perpète, Eric A ^a,d   Luis, Josep M ^b,c   Kirtman, Bernard ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF GIRONA   (Spain)

^d FUND FOR SCIENTIFIC RESEARCH   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON CORRELATION;

ELECTRONIC STRUCTURE; ELECTRONS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POLARIZATION;

ORGANIC POLYMERS;

EID: 0035950806     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011318w     Document Type: Article

References (65)

1. Clays, K.; Hendrickx, E.; Triest, M.; Verbiest, T.; Persoons, A.; Dehu, C.; Brédas, J. L. Science 1993, 262, 1419.
2. Kanis, D. R.; Ratner, M. A.; Marks, T. J. Chem. Rev. 1994, 94, 195.
3. Meyers, F.; Marder, S.; Pierce, B. M.; Brédas, J. L. J. Am. Chem. Soc. 1994, 116, 10703.
4. Albert, I. D. L.; Marks, T. J.; Ratner, M. A. J. Phys. Chem. 1996, 100, 9714.
5. Pan, F.; Wong, M. S.; Gramlich, V.; Bosshard, C.; Günter, P. J. Am. Chem. Soc. 1996, 118, 6315.
6. Jacquemin, D.; Champagne, B.; Kirtman, B. J. Chem. Phys. 1997, 107, 5076.
7. Jacquemin, D.; Champagne, B.; André, J. M. Chem. Phys. Lett. 1998, 284, 24.
8. Verbiest, T.; Van Elshocht, S.; Kauranen, M.; Hellemans, M.; Sauwaert, J.; Nuckolls, C. N.; Kayz, T. J.; Persoons, A. Science 1998, 282, 913.
9. Morley, J. O.; Hutchings, M. G.; Hall, N. J. Phys. Chem. A 1998, 102, 5802.
10. Zyss, J.; Brasselet, S.; Thalladi, V. R.; Desiraju, G. R. J. Chem. Phys. 1998, 109, 658.
11. Champagne, B.; Kirtman, B. Theoretical Aspects of Conjugated Organic Molecules and Polymers for NLO Devices in Handbook of Advanced Electronic and Photonic Materials; Nalwa, H. S., Ed.; Academic: San Diego, 2001; Vol. 9, Chapter 2, pp 63-126.
12. Clays, K.; Persoons, A. Hyper-Rayleigh Scattering: Opportunities for Molecular, Supramolecular, and Device Characterization by Incoherent Second-Order Nonlinear Light Scattering in Handbook of Advanced Electronic and Photonic Materials; Nalwa, H. S., Ed.; Academic: San Diego, 2001; Vol 9, Chapter 5, p 229.
13. Tretiak, S.; Chernyak, V.; Mukamel, S. Chem. Phys. Lett. 1998, 287, 75.
14. Morley, J. O.; Docherty, V. J.; Pugh, D. J. Chem. Soc., Perkin Trans. 2 1987, 1351.
15. Albert, I. D. L.; Pugh, D.; Morley, J. O. J. Chem. Soc., Faraday Trans. 1994, 90, 2617.
16. Morley, J. O. J. Phys. Chem. 1995, 99, 10166.
17. Albert, I. D. L.; Morley, J. O.; Pugh, D. J. Phys. Chem. A 1997, 101, 1763.
18. Matsuzawa, N.; Dixon, D. A. Int. J. Quantum Chem. 1992, 44, 497.
19. Peng, W.; Peiwang, Z.; Chuanguang, W.; Cheng, Y. J. Mol. Struct. (THEOCHEM) 1999, 459, 155.
20. Jacquemin, D.; Champagne, B.; André, J. M. Int. J. Quantum Chem. 1997, 65, 679.
21. Jacquemin, D.; Champagne, B.; Hättig, C. Chem. Phys. Lett. 2000, 319, 327.
22. Champagne, B.; Perpète, E.; Jacquemin, D.; Van Gisbergen, S.; Baerends, E.; Soubra-Ghaoui, C.; Robins, K.; Kirtman, B. J. Phys. Chem. A 2000, 104, 4755.
23. Dunning, T. H.; Peterson, K. A.; Woon, D. E.; Van Mourik, T.; Wilson, A. K. 10th American Conference on Theoretical Chemistry, Boulder, Colorado, June 27-July 2 (Absracts, p 9).
24. Maroulis, G. J. Phys. Chem. 1999, 111, 583.
25. Rozyczko, P. B.; Bartlett, R. J. J. Chem. Phys. 1998, 108, 7988.
26. Kirtman, B.; Toto, J. L.; Breneman, C.; De Melo, C. P.; Bishop, D. M. J. Chem. Phys. 1998, 108, 4355.
27. Norman, P.; Luo, Y.; Jonsson, D.; Agren, H. J. Chem. Phys. 1997, 106, 1827.
28. Norman, P.; Luo, Y.; Jonsson, D.; Agren, H. J. Chem. Phys. 1998, 108, 4355.
29. Champagne, B.; Kirtman, B. Chem. Phys. 1999, 245, 213.
30. Kirtman, B.; Champagne, B.; Bishop, D. J. Am. Chem. Soc. 2000, 122, 8007.
31. Luis, J. M.; Duran, M.; Andrés, J.; Champagne, B.; Kirtman, B. J. Chem. Phys. 1999, 111, 875.
32. Luis, J. M.; Champagne, B.; Kirtman, B. Int. J. Quantum Chem. 2000, 80, 471.
33. Quinet, O.; Champagne, B. Int. J. Quantum Chem. 2000, 80, 871.
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; F. D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, revision B.l; Gaussian Inc.: Pittsburgh, PA, 1995.
35. Perpète, E.; Champagne, B. J. Mol. Struct. (THEOCHEM) 1999, 487, 39.
36. Bishop, D. M.; Kirtman, B.; Champagne, B. J. Chem. Phys. 1997, 107, 5780.
37. Karna, S. P.; Dupuis, M. J. Comput. Chem. 1991, 12, 487.
38. Dupuis, M.; Marquez, A.; Davidson, E. R. HONDO 95.3 from CHEM-Station, IBM Corporation, Neighborhood Road, Kingston, NY. 12401, 1995.
39. Bishop, D. M. J. Chem. Phys. 1991, 95, 5489.
40. Bishop, D. M.; De Kee, D. W. J. Chem. Phys. 1996, 104, 9876.
41. Bishop, D. M.; De Kee, D. W. J. Chem. Phys. 1996, 105, 8247.
42. Hättig, C. Mol. Phys. 1998, 94, 455.
43. Rutihauser, H. Numer. Matematik 1963, 5, 48.
44. Jacquemin, D.; Champagne, B.; André, J. M. J. Mol. Struct. (THEOCHEM) 1998, 425, 69.
45. Bishop, D. M.; Kirtman, B. J. Chem. Phys. 1991, 95, 2646.
46. Bishop, D. M.; Hasan, M.; Kirtman, B. J. Chem. Phys. 1995, 103, 4157.
47. Bishop, D. M.; Dalskov, E. K. J. Chem. Phys. 1996, 104, 1004.
48. Kirtman, B.; Champagne, B.; André, J. M. J. Chem. Phys. 1996, 104, 4125.
49. Bishop, D. M.; Kirtman, B. J. Chem. Phys. 1998, 109, 9674.
50. Toto, T. T.; Toto, J. L.; De Melo, C. P.; Hasan, M.; Kirtman, B. Chem. Phys. Lett. 1995, 244, 59.
51. Toto, J. L.; Toto, T. T.; De Melo, C. P. Chem. Phys. Lett. 1995, 245, 660.
52. Sim, F.; Chin, S.; Dupuis, M.; Rice, J. E. J. Phys. Chem. 1993, 97, 1158.
53. Champagne, B.; Perpète, E.; André, J. M. Int. J. Quantum Chem. 1998, 70, 751.
54. Champagne, B.; Jacquemin, D.; Andre, J. M.; Kirtman, B. J. Phys. Chem. A 1997, 101, 3158.
55. Blanchard-Desce, M.; Runser, C.; Fort, A.; Barzoukas, M.; Lehn, J. M.; Bloy, V.; Alain, V. Chem. Phys. 1995, 199, 253.
56. Alain, V.; Blanchard-desce, M.; Chen, C.; Marder, S. R.; Fort, A.; Barzoukas, M. Synth. Met. 1996, 81, 133.
57. Champagne, B.; Mennucci, B.; Cossi, M.; Cammi, R.; Tomasi, J. Chem. Phys. 1998, 238, 153.
58. Champagne, B.; Kirtman, B. J. Chem. Phys. 1999, 108, 6450.
59. Kirtman, B.; Dykstra, C. E.; Champagne, B. Chem. Phys. Lett. 1999, 305, 132.
60. Cammi, R.; Mennucci, B.; Tomasi, J. J. Am. Chem. Soc. 1998, 120, 8834.
61. Marder, S. R.; Gorman, C. B.; Meyers, F.; Perry, J. W.; Bourhill, G.; Brédas, J. L.; Pierce, B. M. Science 1994, 265, 632.
62. Marder, S. R.; Torruellas, W. E.; Blanchard-Desce, M.; Ricci, V.; Stegeman, G. I.; Gilmour, S.; Brédas, J. L.; Li, J.; Bublitz, G. U.; Boxer, S. G. Science 1997, 276, 1233.
63. Yu, J.; Zerner, M. J. Chem. Phys. 1994, 100, 7487.
64. Bartkowiak, W.; Lipinski, J. Chem. Phys. Lett. 1998, 292, 92.
65. Zhu, W.; Jian, W. Phys. Chem. Chem. Phys. 1999, 18, 4169.