Optical Properties from Density-Functional Theory

ACS Symposium Series

Volumn 628, Issue , 1996, Pages 145-163

  Casida, Mark E ^a   Jamorski, Christine ^a   Bohr, Fréderic ^a,b   Guan, Jingang ^a   Salahub, Dennis R ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b UNIVERSITÉ DE REIMS CHAMPAGNE ARDENNE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 1542579283     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: 10.1021/bk-1996-0628.ch008     Document Type: Article

References (54)

1. Böttcher, C.J.F. Theory of Electric Polarization. Volume I: Dielectrics in static fields; Elsevier Scientific Publishing Company: Amsterdam, Holland, 1973.
2. Böttcher, C.J.F.; Bordewijk, P. Theory of Electric Polarization. Volume II: Di-electrics in time-dependent fields; Elsevier Scientific Publishing Company: Amsterdam, Holland, 1978.
3. Nonlinear Optical Effects in Oryanic Polymers Messier, J.; Kajzar, F.; Prasad, P.; Ulrich, D., Eds.; NATO Advanced Science Institutes Series E: Applied Sciences, Vol. 162; Kluwer Academic Publishers: Boston, Massachussets, 1989.
4. Organic Materials for Non-linear Optics: The Proceedings of a Conference Organised by the Applied Solid State Chemistry Group of the Dalton Division of the Royal Society of Chemistry Hann, H.A.; Bloor, D., Eds.; Special Publication No. 69; Royal Society of Chemistry: London, England, 1989.
5. Materials for Nonlinear Optics, Chemical Perspectives Marder S.R.; Sohn, J.E.; Stucky, G.D., Eds.; ACS Symposium Series 455; American Chemical Society: Washington, D.C., 1991.
6. Special issue on nonlinear optics: Int. J. Quant. Chem. 1992, 43, 1.
7. Special issue on optical nonlinearities in chemistry: Chemical Reviews 1994, 94, 1.
8. Lefebvres, S.; Carrington, T.; Guan, J.; Casida, M.E.; Salahub, D.R. work in progress.
9. Bohr, F.; Casida, M.E.; Guan, J.; Salahub, D.H. in preparation.
10. Maroulis, G. J. Chem. Phys. 1991, 94, 1182.
11. Oddershede, J.; Grüner, N.E.; Diercksen, G.H.F. Chem. Phys. 1985, 97, 303.
12. Pal, S.; Rittby, M.; Bartlett, R.J.; Sinha, D.; Mukherjee, D. J. Chem. Phys. 1988, 88, 4357.
13. Mahan, G.D.; Subbaswamy, K.R. Local Density Theory of Polarizability; Plenum Press: New York, New York, 1990.
14. Jasien, P.G.; Fitzgerald, G. J. Chem. Phys. 1990, 93, 2554.
15. Sim, F.; Salahub, D.R.; Chin, S. Int. J. Quant. Chem. 1992, 43, 463.
16. Chong, D.P. J. Chin. Chem. Soc. 1992, 39, 375.
17. Guan, J.; Duffy, P.; Carter, J.T.; Chong, D.P.; Casida, K.C.; Casida, M.E.; Wrinn, M., J. Chem. Phys. 1993, 98, 4753.
18. Colwell, S.M.; Murray, C.W.; Handy, N.C.; Amos, R.D. Chem. Phys. Lett. 1993, 210, 261.
19. Chong, D.P. Chem. Phys. Lett. 1994, 217, 539.
20. Rubio, A.; Balbás, L.C.; Alonso, J.A. Phys. Rev. B 1992, 45, 13657.
21. Balbás, L.C.; Rubio, A.; Torres, M.B. Computational Materials Science 1994, 2, 509.
22. Levine, Z.H.; Soven, P. Phys. Rev. Lett. 1983, 50, 2074.
23. Levine, Z.H.; Soven, P. Phys. Rev. A 1984, 29, 625.
24. Casida, M.E. In Recent Advances in Density Functional Methods, Chong, D.P., Ed.; Recent Advances in Computational Chemistry; World Scientific, Singapore, to appear
25. Dreizler, R.M.; Gross, E.K.U., Density Functional Theory, Springer-Verlag, New York, New York, 1990.
26. Parr, R.G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press, New York, New York, 1989.
27. Malkin, V.G.; Malkina, O.L.; Salahub, D.R. Chem. Phys. Lett. 1993, 204, 80
28. Malkin, V.G.; Malkina, O.L.; Salahub, D.R. Chem. Phys. Lett. 1993, 204, 87
29. Malkin, V.G.; Malkina, O.L.; Casida, M.E.; Salahub, D.R. J. Am. Chem. Soc. 1994, 116, 5898
30. Fournier, R. J. Chem. Phys. 1990, 92, 5422.
31. Dunlap, B.I.; Andzelm, J. Phys. Rev. A 1991, 45, 81.
32. Komornicki, A.; Fitzgerald, G. J. Chem. Phys. 1993, 98, 1398.
33. Colwell, S.M.; Handy, N.C. Chem. Phys. Lett. 1994, 217, 271.
34. Gross, E.K.U.; Kohn, W. Adv. Quant. Chem. 1990, 21, 255.
35. Berkowitz, J. Photoabsorption, Photoionization, and Photoelectron Spectroscopy; Academic Press: New York, 1979; pp. 64-68.
36. St-Amant, A.; Salahub, D.R. Chem. Phys. Lett. 1990, 169, 387.
37. A. St-Amant, Ph.D. Thesis, Université de Montréal, 1992.
38. Salahub, D.R.; Castro, M.; Proynov, E.I. In Malli, G.L. Relativistic and Electron Correlation Effects in Molecules and Solids; Nato Advanced Study Institute, Series B: Physics; Plenum: New York, New York, 1994, Vol. 318.
39. Vosko, S.H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
40. Becke, A.D. Phys. Rev. A 1988 38, 3098.
41. Perdew, J.P. Phys. Rev. B 1986 33, 8822.
42. Godbout, N.; Salahub, D.R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
43. Hehre, W.J.; Stewart, R.F.; Pople, J.A. J. Chem. Phys. 1969, 51, 2657.
44. Sadlej, A.J. Coll. Czech. Chem. Comm. 1988, 53, 1995.
45. Sadlej, A.J. Theor. Chim. Acta 1991, 79, 123.
46. Guan, J.G.; Casida, M.; Köster, A.; Salahub, D.R., Phys. Rev. B, submitted.
47. Duffy, P.; Chong, D.P.; Casida, M.E.; Salahub, D.R., Phys. Rev. A 1994, 50, 4707.
48. Clough, S.A.; Beers, Y.; Klein, G.P.; Rothman, L.S. J. Chem. Phys. 1993, 59, 490.
49. Murphy, W.F. J. Chem. Phys. 1977, 67, 5877.
50. Ward, J.F.; Miller, C.K. Phys. Rev. A 1979, 19, 826.
51. Zeiss, G.D.; Meath, W.J. Mol. Phys. 1977, 33, 1155.
52. Kaldor, U.; Ben-Shlomo, S.B. J. Chem. Phys. 1990, 92, 3680.
53. Lofthus, A.; Krupenie, P.H. J. Phys. Chem. Ref. Data, 1977, 6, 113.
54. Huber, K.P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold Company: New York, New York, 1979.