Relationship between static vibrational and electronic hyperpolarizabilities of π-conjugated push-pull molecules within the two-state valence-bond charge-transfer model

Journal of Chemical Physics

Volumn 109, Issue 22, 1998, Pages 9987-9994

  Bishop, David M ^a   Champagne, Benoit ^b   Kirtman, Bernard ^c  

^a UNIVERSITY OF OTTAWA   (Canada)

^b UNIVERSITY OF NAMUR   (Belgium)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRIC FIELD EFFECTS; ELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; FINITE DIFFERENCE METHOD; ITERATIVE METHODS; MOLECULAR VIBRATIONS; NUMERICAL METHODS; POLARIZATION;

COUPLED PERTURBED HARTREE-FOCK METHOD; DOUBLE HARMONIC OSCILLATOR APPROXIMATION; ELECTRONIC HYPERPOLARIZABILITY; PI CONJUGATED PUSH PULL MOLECULES; TWO STATE VALENCE BOND CHARGE TRANSFER MODEL; VIBRATIONAL HYPERPOLARIZABILITY;

MOLECULES;

EID: 0032497892     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477665     Document Type: Article

References (44)

1. D. M. Bishop, B. Kirtman, and B. Champagne, J. Chem. Phys. 107, 5780 (1997).
2. D. M. Bishop, Adv. Chem. Phys. 104, 1 (1998).
3. B. Kirtman and B. Champagne, Int. Rev. Phys. Chem. 16, 389 (1997);
4. B. Kirtman in Theoretical and Computational Modeling of NLO and Electronic Materials, edited by S. P. Karna and A. T. Yeates, ACS Symposium Series Vol. 628 (ACS, Washington, D.C., 1996), p. 58.
5. J. Martí, J. L. Andrés, J. Bertrán, and M. Duran, Mol. Phys. 80, 625 (1993).
6. D. M. Bishop, Rev. Mod. Phys. 62, 343 (1990).
7. D. P. Shelton and J. J. Palubinskas, J. Chem. Phys. 104, 2482 (1996).
8. C. Castiglioni, M. Del Zoppo, P. Zuliani, and G. Zerbi, Synth. Met. 74, 171 (1995);
9. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, C. Andraud, T. Brotin, and A. Collet, J. Phys. Chem. 99, 16242 (1995).
10. D. M. Bishop and S. A. Solunac, Phys. Rev. Lett. 55, 1986 (1985);
11. 55, 2627 (1985).
12. D. M. Bishop, B. Kirtman, H. A. Kurtz, and J. E. Rice, J. Chem. Phys. 98, 8024 (1993).
13. D. M. Bishop, M. Hasan, and B. Kirtman, J. Chem. Phys. 103, 4157 (1995).
14. D. M. Bishop and E. K. Dalskov, J. Chem. Phys. 104, 1004 (1996).
15. B. Kirtman, B. Champagne, and J. M. André, J. Chem. Phys. 104, 4125 (1996).
16. M. Del Zoppo, C. Castiglioni, and G. Zerbi, Nonlinear Opt. 9, 73 (1995);
17. M. Del Zoppo, C. Castiglioni, G. Zerbi, M. Rui, and M. Gussoni, Synth. Met. 51, 135 (1992);
18. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, S. R. Marder, and J. W. Perry, J. Chem. Phys. 103, 9935 (1995);
19. C. Castiglioni, M. Del Zoppo, and G. Zerbi, J. Raman Spectrosc. 24, 485 (1993).
20. C. Castiglioni, M. Del Zoppo, and G. Zerbi, Phys. Rev. B 53, 13319 (1996).
21. D. M. Bishop and B. Kirtman, Phys. Rev. B 56, 2273 (1997).
22. H.-S. Kim, M. Cho, and S.-J. Jeon, J. Chem. Phys. 107, 1936 (1997).
23. A. Painelli, Chem. Phys. Lett. 285, 352 (1998).
24. C. Castiglioni, M. Del Zoppo, and G. Zerbi, Phys. Rev. B 56, 2275 (1997).
25. R. S. Mulliken, J. Am. Chem. Soc. 74, 811 (1952).
26. See, for example, A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 102, 6218 (1980);
27. J. K. Hwang, G. King, S. Creighton, and A. Warshel, 110, 5297 (1988).
28. For a comprehensive review see D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. 94, 195 (1994).
29. S. R. Marder, C. B. Gorman, F. Meyers, G. Bourhill, J. L. Brédas, and B. M. Pierce, Science 265, 632 (1994).
30. D. Lu, G. Chen, J. W. Perry, and W. A. Goddard, J. Am. Chem. Soc. 116, 10679 (1994).
31. G. Chen, D. Lu, and W. A. Goddard, J. Chem. Phys. 101, 5860 (1994).
32. M. Cho, H.-S. Kim, and S.-J. Jeon, J. Chem. Phys. 108, 7114 (1998).
33. M. Cho, J. Phys. Chem. A 102, 703 (1998).
34. A. Willetts, J. E. Rice, D. M. Burland, and D. P. Shelton, J. Chem. Phys. 97, 7590 (1992).
35. D. M. Bishop, J. Chem. Phys. 100, 6535 (1994).
36. D. M. Bishop and B. Kirtman, J. Chem. Phys. 95, 2646 (1991);
37. 97, 5255 (1992);
38. D. M. Bishop, J. M. Luis, and B. Kirtman, J. Chem. Phys. 108, 10013 (1998).
39. C. E. Dykstra and P. G. Jasien, Chem. Phys. Lett. 109, 388 (1984);
40. H. Sekino and R. J. Bartlett, J. Chem. Phys. 85, 976 (1986);
41. S. P. Karna and M. Dupuis, J. Comput. Chem. 12, 487 (1991).
42. 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, GAUSSIAN94, Revision B.1 (Carnegie-Mellon University, Pittsburgh, PA).
43. M. Dupuis, A. Marquez, and E. R. Davidson, HONDO 95.3 from CHEM-Station (1995) IBM Corporation, Neighborhood Road, Kingston, NY, 12401.
44. J. B. Foresman, J. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).