Charge fluxes and changes in electronic structures as the origin of infrared intensities in the ground and excited electronic states

Journal of Physical Chemistry B

Volumn 101, Issue 3, 1997, Pages 466-471

  Torii, Hajime ^a   Tasumi, Mitsuo ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; INFRARED RADIATION; MOLECULAR ORIENTATION; RESONANCE;

DIPOLE MOMENTS; HAMILTONIAN MODEL; PEPTIDES; SCHIFFS BASES;

ELECTRONIC STRUCTURE;

EID: 0030736799     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962372t     Document Type: Article

References (33)

1. Fincher, C. R., Jr.; Ozaki, M.; Heeger, A. J.; MacDiarmid, A. G. Phys. Rev. B 1979, 19, 4140.
2. Harada, I.; Furukawa, Y.; Tasumi, M.; Shirakawa, H.; Ikeda, S. J. Chem. Phys. 1980, 73, 4746.
3. Piaggio, P.; Dellepiane, D.; Piseri, L.; Tubino, R.; Taliani, C. Solid State Commun. 1984, 50, 947.
4. Gussoni, M.; Castiglioni, C.; Zerbi, G. In Spectroscopy of Advanced Materials; Clark, R. J. H., Hester, R. E., Eds.; Advances in Spectroscopy, Vol. 19; Wiley: New York, 1991; p 251.
5. Lussier, L. S.; Sandorfy, C.; Le-Thanh, H.; Vocelle, D. Photochem. Photobiol. 1987, 45, 801.
6. Lussier, L. S.; Sandorfy, C.; Le-Thanh, H.; Vocelle, D. J. Phys. Chem. 1987, 91, 2282.
7. Masuda, S.; Torii, H.; Tasumi, M. J. Phys. Chem. 1996, 100, 15335.
8. Krimm, S.; Abe, Y. Proc. Natl. Acad. Sci. U.S.A. 1972, 69, 2788. Moore, W. H.; Krimm, S. Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 4933.
9. Krimm, S.; Abe, Y. Proc. Natl. Acad. Sci. U.S.A. 1972, 69, 2788. Moore, W. H.; Krimm, S. Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 4933.
10. Chirgadze, Yu. N.; Brazhnikov, E. V. Biopolymers 1974, 13, 1701.
11. Torii, H.; Tasumi, M. J. Chem. Phys. 1992, 96, 3379.
12. Yamabe, T.; Akagi, K.; Tanabe, Y.; Fukui, K.; Shirakawa, H. J. Phys. Chem. 1982, 86, 2359.
13. Boudreaux, D. S.; Chance, R. R.; Brédas, J. L.; Silbey, R. Phys. Rev. B 1983, 28, 6927.
14. Zerbi, G.; Castiglioni, C.; Sala, S.; Gussoni, M. Synth. Met. 1987, 17, 293.
15. Decius, J. C. J. Mol. Spectrosc. 1975, 57, 348.
16. van Straten, A. J.; Smit, W. M. A. J. Mol. Spectrosc. 1976, 62, 297.
17. Horovitz, B. Solid State Commun. 1982, 41, 729.
18. Torii, H.; Tasumi, M. J. Mol. Struct. 1993, 300, 171.
19. Lu, D.; Chen, G.; Perry, J. W.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 10679.
20. Castiglioni, C.; Del Zoppo, M.; Zerbi, G. Phys. Rev. B 1996, 53, 13319.
21. Shaik, S. S.; Hiberty, P. C.; Ohanessian. G.; Lefour, J.-M. J. Phys. Chem. 1988, 92, 5086.
22. Shaik, S.; Zilberg, S.; Haas, Y. Acc. Chem. Res. 1996, 29, 211.
23. Mulliken, R. S. J. Am. Chem. Soc. 1952, 74, 811.
24. Jones, W. D.; Simpson, W. T. J. Chem. Phys. 1960, 32, 1747.
25. Peticolas, W. L.; Nafie, L.; Stein, P.; Fanconi, B. J. Chem. Phys. 1970, 52, 1576.
26. Dinur, U. Chem. Phys. Lett. 1982, 93, 253.
27. Villar, H. O.; Dupuis, M.; Clementi, E. J. Chem. Phys. 1988, 88, 2859, 5252; Phys. Rev. B 1988, 37, 2520.
28. Villar, H. O.; Dupuis, M.; Clementi, E. J. Chem. Phys. 1988, 88, 2859, 5252; Phys. Rev. B 1988, 37, 2520.
29. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frischm M. J. J. Phys. Chem. 1992, 96, 135.
30. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavacharim K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92; Gaussian, Inc.: Pittsburgh, PA, 1992.
31. Dupuis, M.; Marquez, A.; Chin, S.; Hollauerm E. HONDO 8.4; IBM: Kingston, NY, 1984.
32. Dupuis, M.; Rys, J.; King, H. F. J. Chem. Phys. 1976, 65, 111. Dupuis, M.; Watts, J. D.; Villar, H. O.; Hurst, G. J. B. Comput. Phys. Commun. 1989, 52, 415.
33. Dupuis, M.; Rys, J.; King, H. F. J. Chem. Phys. 1976, 65, 111. Dupuis, M.; Watts, J. D.; Villar, H. O.; Hurst, G. J. B. Comput. Phys. Commun. 1989, 52, 415.