Hartree-Fock static longitudinal (hyper)polarizability of polyyne

Journal of Chemical Physics

Volumn 104, Issue 21, 1996, Pages 8586-8592

  Toto, Joseph L ^a   Toto, Teressa Tangredi ^a   De Melo, Celso P ^a   Kirtman, Bernard ^b   Robins, K ^c  

^a FEDERAL UNIVERSITY OF PERNAMBUCO   (Brazil)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF NEVADA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000035042     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471547     Document Type: Article

References (58)

1. D. M. Bishop, Rev. Mod. Phy. 62, 343 (1990);
2. D. P. Shelton and J. E. Rice, Chem. Rev. 94, 3 (1994).
3. Introduction to Nonlinear Optical Effects in Molecules and Polymers, edited by P. Prasad and D. J. Williams (Wiley, New York, 1991).
4. J. L. Brédas, C. Adant, P. Tackx, and A. Persoons, Chem. Rev. 94, 243 (1994).
5. Nonlinear Optical and Electroactive Polymers, edited by P. N. Prasad and D. R. Ulrich (Plenum, New York, 1988).
6. S. R. Marder, C.B. Gorman, F. Meyers, J.W. Perry, G. Bourhill, J. Brédas, and B.M. Pierce, Science 254, 632 (1994).
7. D. M. Bishop, M. Hasan, and B. Kirtman, J. Chem. Phys. 103, 4157(1995).
8. Work is currently in progress in our laboratories to evaluate these two factors separately.
9. See B. Kirtman, B. Champagne, and J. M. André, J. Chem. Phys. 104, 4125 (1996), as well as earlier references cited therein.
10. D. M. Bishop, J. Pipin, and B. Kirtman, J. Chem. Phys. 102, 6778 (1995).
11. J. L. Toto, T. T. Toto, C. P. de Melo, and K. A. Robins, J. Chem. Phys. 101, 3945 (1994).
12. See, for example, A. Willets and J. E. Rice, J. Chem. Phys. 99, 426 (1993);
13. K. V. Mikkelson, P. Jorgensen, and H. J. A. Jensen, J. Chem. Phys. ibid. 100, 6597 (1994);
14. K. V. Mikkelson, Y. Luo, H. Agren, and P. Jorgensen, J. Chem. Phys. ibid. 100, 8240 (1994);
15. S. DiBella, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 116, 4440 (1994).
16. B. Kirtman, in Theoretical and Computational Modeling of NLO and Electronic Materials, edited by S. P. Kama and A. T. Yeates, (ACS Symposium Series, 1996).
17. The ab initio results differ markedly from an earlier semi-empirical treatment by P. C. M. McWilliams and Z. G. Soos, J. Chem. Phys. 95, 2127 (1991).
18. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems, Vol. 48 of Lecture Notes in Chemistry (Springer, Berlin, 1988).
19. J. Ladik, J. Mol. Struct. (Theochem) 199, 55 (1989);
20. J. Ladik and L. Dalton, J. Mol. Struct. (Theochem) ibid. 231, 77 (1991).
21. B. Champagne, D. H. Mosley, and J. M. Andre, Int. J. Quantum Chem. S27, 667 (1993).
22. C. Barbier, Chem. Phys. Lett. 142, 349 (1987).
23. P. Otto, Phys. Rev. B 46, 10876 (1992).
24. M. G. Papadopoulos, J. Waite, and C. A. Nicolaides, J. Chem. Phys. 77, 2527 (1982).
25. E. F. Archibong and A. J. Thakkar, J. Chem. Phys. 98 , 8324 (1993).
26. See B. Kirtman and M. Hasan, Chem. Phys. Lett. 157, 123 (1989) for a comparison between INDO and RHF/4-31G for polydiacetylene.
27. Although Z. Shuai and J. L. Brédas, Phys. Rev B 46, 4395 (1992) claim that the VEH treatment of polyacetylene yields results similar to ab initio, a glance at their Table II shows substantial deviation, particularly at long chain lengths.
28. In a paper soon to be submitted it will be shown that the PPP method [see Z. G. Soos and P. C. McWilliams, J. Chem. Phys. 95, 2127(1991)] leads to a completely wrong prediction of the effect of interchain interactions on the hyperpolarizability of linear polyenes.
29. Finally, for some non-polymeric systems see D. Li, M. A. Ratner, and T. J. Marks, J. Phys. Chem. 96, 4325 (1992)
30. and A. F. Garito, J. R. Heflin, K. Y. Wong, and O. Zamani-Khamini, Proc. SPIE 971, 2 (1989).
31. G. J. B. Hurst, M. Dupuis, and E. Clementi, J. Chem. Phys. 89, 385 (1988);
32. see also B. Kirtman and M. Hasan, J. Chem. Phys. ibid. 96, 470 (1992).
33. K. A. Robins, S.-J. Kim, J. L. Toto, M. Hasan, T. T. Toto, C. P. de Melo, and B. Kirtman, Synth. Met. 71, 1671 (1995).
34. T. T. Toto, J. L. Toto, C. P. de Melo, M. Hasan, and B. Kirtman, Chem. Phys. Lett., 244, 59 (1995).
35. J. L. Toto, T. T. Toto, C. P. de Melo, and K. A. Robins, J. Chem. Phys. 102, 8048 (1995).
36. B. Kirtman, J. L. Toto, K. A. Robins, and M. Hasan, J. Chem. Phys. 101, 5350 (1995).
37. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Ragavachari, J. S. Binkley, C. Gonzales, R. L. Martin, D. J. Fox, D. J. DeFrees, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN92, Revision B (Gaussian Inc., Pittsburgh, PA, 1992).
38. M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. 65 , 111 (1976);
39. M. Dupuis, J. D. Watts, H. O. Villar, and G. J. B. Hurst, HONDO (7.0);
40. M. Dupuis and J. D. Watts, Theor. Chim. Acta 71, 91 (1987). The HONDOS program was kindly provided to us by Dr. M. Dupuis.
41. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jansen, 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).
42. 2. In addition, for larger polyyne oligomers there are some SCF convergence problems (Ref. 19).
43. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
44. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980).
45. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
46. T. H. Dunning and P. J. Hay, Modem Theoretical Chemistry (Plenum New York, 1976), p. 128.
47. B. Kirtman, W. B. Nilsson, and W. E. Palke, Solid State Commun. 46 791 (1983);
48. B. Kirtman, Chem. Phys. Lett. 143, 81 (1988).
49. J. H. Callomon and B. P. Stoicheff, Can. J. Phys. 35 , 373 (1957).
50. J. Muffat, J. Mol. Struct. 42, 251 (1977);
51. M. F. Powell, M. R. Peterson and I. G. Csizmadia, J. Mol. Struct. ibid. 92, 323 (1983).
52. P. Chopra, L. Carlacci, H. F. King, and P. N. Prasad, J. Phys. Chem. 93, 7120 (1989).
53. This cut-off parameter was determined by inspection. It is substantially larger than the maximum difference between any two consecutive values in the stable region.
54. The factor 1/10 is the same as that used previously by KTRH. For the most part extrapolations eliminated by this criterion are also eliminated by the maximum allowable oscillation criterion.
55. B. Champagne and Y. Ohrn, Chem. Phys. Lett. 217 , 551 (1994).
56. Of course, the optimized geometry of all oligomers to be considered in a subsequent vibrational distortion FOM study would still be required.
57. T. T. Toto, J. L. Toto, C. P. de Melo, M. Hasan, and B. Kirtman, Chem. Phys. Lett. 244, 59 (1995).
58. T. T. Toto, J. L. Toto, and C. P. de Melo, Chem. Phys. Lett. 245, 660 (1995).