Coupled-perturbed Hartree-Fock treatment of infinite periodic systems: Application to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chains

International Journal of Quantum Chemistry

Volumn 90, Issue 2, 2002, Pages 709-718

  Kirtman, Bernard ^a   Champagne, Benoît ^b   Gu, Feng Long ^c   Bishop, David M ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF NAMUR   (Belgium)

^c UNIVERSITY OF OTTAWA   (Canada)

Author keywords

Hyperpolarizability; Infinite periodic systems; Interchain interactions; Polarizability; Polyacetylene; Polydiacetylene and polybutatriene

Indexed keywords

CHEMICAL BONDS; NUMERICAL ANALYSIS; OLIGOMERS; POLYACETYLENES;

COUPLED PERTURBED HARTREE-FOCK; HYPERPOLARIZABILITIES; POLYBUTATRIENE; POLYDIACETYLENE; STATIC POLARIZABILITIES;

MOLECULAR ORIENTATION;

EID: 0037108178     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.951     Document Type: Article

References (58)

1. Kirtman, B.; Gu, F. L.; Bishop, D. M. J Chem Phys 2000, 113, 1294.
2. Karna, S. P.; Dupuis, M. J Comput Chem 1991, 12, 487.
3. Bishop, D. M.; Gu, F. L.; Kirtman, B. J Chem Phys 2001, 114, 7633.
4. Gu, F. L.; Bishop, D. M.; Kirtman, B. J Chem Phys 2001, 115, 10548.
5. Champagne, B.; Kirtman, B. Int Rev Phys Chem 1997, 16, 389.
6. Boyle, A.; Blau, W. J. Handbook of Advanced Electronic and Photonic Materials; Nalwa, H. S., Ed.; Academic: San Diego, 2000; Vol. 9, p. 309.
7. Champagne, B.; Kirtman, B. Handbook of Advanced Electronic and Photonic Materials; Nalwa, H. S., Ed.; Academic: San Diego, 2000; Vol. 9, p. 63.
8. Ledoux, I.; Samuel, I. D. W.; Zyss, J.; Yaliraki, S. N.; Schattenmann, F. J.; Schrock, R. R.; Silbey, R. J. Molecular Nonlinear Optics: Materials, Phenomena and Devices, Special Issue, Chem Phys 1999, 245, 1.
9. Perpète, E. A. Champagne, B.; Kirtman, B. J Chem Phys 1997, 107, 2463.
10. Robinson, B. H.; Dalton, L. R.; Harper, A. W.; Ren, A.; Wang, F.; Zhang, C.; Todorova, G.; Lee, M.; Anoszfeld, R.; Garner, S.; Chen, A.; Steier, W. H.; Houbrecht, S.; Persoons, A.; Ledoux, I.; Zyss, J.; Jen, A. K. Y. Molecular Nonlinear Optics: Materials, Phenomena and Devices, Special Issue, Chem Phys 1999, 245, 35.
11. Champagne, B.; Perpète, E. A.; van Gisbergen, S. J. A.; Baerends, E. J.; Snijders, J. G.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. J Chem Phys 1998, 109, 10489.
12. Gabler, Th.; Brauer, A.; Horhold, H.-H.; Pertsch, T.; Stockmann, R. Molecular Nonlinear Optics: Materials, Phenomena and Devices, Special Issue, Chem Phys 1999, 245, 507.
13. Jacquemin, D.; Perpète, E. A.; Champagne, B.; André, J.-M.; Kirtman, B. Recent Research Developments in Physical Chemistry; Pandalai, S. G., Ed.; Transworld Research Network, in press.
14. Robinson, B. H.; Dalton, L. R. Electronic and Nonlinear Optical Materials: Theory and Modeling, Special Issue, J Phys Chem A 2000, 104, 4785.
15. Kirtman, B. Nonlinear Optical Materials: Theory and Modeling; Karna, S. P.; Yeates, A. T. ACS Symposium Series 628; American Chemical Society: Washington, 1996, p. 58.
16. Hurst, G. J. B.; Dupuis, M.; Clementi, E. J Chem Phys 1988, 89, 385.
17. Kirtman, B.; Toto, J. L.; Robins, K. A.; Hassan, M. J Chem Phys 1995, 102, 5350.
18. Hasan, M.; Kim, S.-J.; Toto, J. L.; Kirtman, B. J Chem Phys 1996, 105, 186.
19. Toto, J. L.; Toto, T. T.; deMelo, C. P.; Hasan, M.; Kirtman, B. Chem Phys Lett 1995, 224, 59.
20. Jacquemin, D.; Champagne, B.; Kirtman, B. J Chem Phys 1997, 107, 5076.
21. Archibong, E. F.; Thakkar, A. J. J Chem Phys 1993, 98, 8324.
22. Toto, J. L.; Toto, T. T.; deMelo, C. P.; Kirtman, B.; Robins, K. J Chem Phys 1996, 104, 8586.
23. Dalskov, E. K.; Oddershede, J.; Bishop, D. M. J Chem Phys 1998, 108, 2152.
24. Perpète, E. A.; Champagne, B. J Mol Struct (THEOCHEM) 1999, 487, 39.
25. Kobelt, D.; Paulus, E. F. Acta Cryst B 1974, 30, 232.
26. Hadicke, E.; Mez, E. C.; Krauch, C. H.; Wegner, G.; Kaiser, J. Angew Chem 1971, 83, 252.
27. Enkelmann, V.; Lando, J. B. Acta Cryst B 1978, 34, 2352.
28. Apgar, P. A.; Yee, K. C. Acta Cryst B 1978, 34, 957.
29. Enkelmann, V. Adv Polym Sci 1984, 63, 91.
30. Day, D.; Lando, J. B. J Polym Sci Polym Ed 1978, 16, 1609.
31. Wegner, G. Z Naturforsch Teil B 1969, 24, 824.
32. Kirtman, B.; Dykstra, C. E.; Champagne, B. Chem Phys Lett 1999, 305, 132.
33. Chen, S.; Kurtz, H. A. J Mol Struct (THEOCHEM) 1996, 388, 79.
34. Moss, R. E. Advanced Molecular Quantum Mechanics; Chapman and Hall: London, 1975; p. 70.
35. Otto, P.; Gu, F. L.; Ladik, J. J Chem Phys 1999, 110, 2717.
36. King-Smith, R. D.; Vanderbilt, D. Phys Rev B 1993, 47, 1651.
37. Resta, R. Rev Mod Phys 1994, 66, 899.
38. Ortiz, G.; Martin, R. M. Phys Rev B 1994, 49, 14202.
39. Gu, F. L. PERIODIC Program Package, Department of Chemistry, University of Ottawa: Ottawa, Canada.
40. André, J. M.; Mosley, D. H.; Champagne, B.; Delhalle, J.; Fripiat, J. G.; Brédas, J. L.; Vanderveken, D. J.; Vercauteren, D. P. Methods and Techniques in Computational Chemistry: METECC-94; Clementi, E., Ed.; STEF: Cagliari, 1993; Vol. B, Chap. 10, p. 423.
41. Jacquemin, D.; Champagne, B. Int J Quantum Chem 2000, 80, 863.
42. Cohen, H. D.; Roothaan, C. C. J. J Chem Phys 1965, 43, S34.
43. Frisch, M. J.; et al. GAUSSIAN 94, Revision B.1; Gaussian, Inc.; Pittsburgh, PA, 1995.
44. Davis, P. J.; Rabinowitz, P. Numerical Integration; Blaisdell: London, 1967.
45. Jacquemin, D.; Champagne, B.; André, J. M. Int J Quantum Chem 1997, 65, 679.
46. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
47. Hurst, G. J. B.; Dupuis, M.; Clementi, E. J Chem Phys 1988, 89, 385.
48. Zhu, Q.; Fischer, J. E.; Zusok, R.; Roth, S. Solid State Commun 1992, 83, 179.
49. Pressl, K.; Aichholzer, K. D.; Leising, G.; Kahlert, H. Synth Met 1993, 55, 4432.
50. Champagne, B.; Kirtman, B. J Chem Phys 1998, 109, 6450.
51. Fave, J. L.; Schott, M. J Chim Phys 1992, 89, 931.
52. Schaffer, H. E.; Chance, R. R.; Silbey, R. J.; Knoll, K.; Schrock, R. R. J Chem Phys 1991, 94, 4161.
53. This result was reported previously in Ref. [32].
54. Dykstra, C. E.; Liu, S.-Y.; Malik, D. J. J Mol Struct (THEOCHEM) 1986, 135, 357.
55. Stone, A. J. Mol Phys 1985, 56, 1065.
56. Reis, H.; Raptis, S.; Papadopoulos, M. G., Janssen, R. H. C.; Theodorou, D. N.; Munn, R. W. TCA 1998, 99, 384
57. Reis, H.; Papadopoulos, M. G.; Hattig, C.; Angyan, J. G.; Munn, R. W. J Chem Phys 2000, 112, 6161, and earlier references cited therein.
58. Gu, F. L.; Aoki, Y.; Bishop, D. M. J Chem Phys 2002, in press.