Local Fields and Distributed Response : Electric Susceptibility Calculations for Molecular Materials

• Autorzy: Munn R. , Papadopoulos M. G , Reis H.
• Języki publikacji: EN

Abstrakty

EN

Progress in the last 25 years towards realistic theoretical calculation of linear and non-linear electric susceptibilities of molecular materials is reviewed. Key issues are proper treatment of local electric fields and of the spatial distribution of molecular response. The local fields contribute directly to the susceptibilities and indirectly by modifying the molecular response in the material. Distributing molecular dipolar response over equivalent submolecules gives good results if enough submolecules are used. Fully distributed response including charge transfer within molecules can approach experimental accuracy.

Słowa kluczowe

EN

molecular materials; distributed molecular response; hyperpolarizability; local field; non-linear optics

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 2-3
• Strony: 155--165
• Opis fizyczny: Bibliogr. 45 poz., rys.

Twórcy

autor

Munn R.

• Department of Chemistry, UMIST, Manchester M60 1QD, United Kingdom

autor

Papadopoulos M. G

• Institute of Organic and Pharmaceutica lChemistry, National Hellenic Research Foundation, Yasileo sConstantinou 48, GR -11635 Athens, Greece

autor

Reis H.

• Institute of Organic and Pharmaceutica lChemistry, National Hellenic Research Foundation, Yasileo sConstantinou 48, GR -11635 Athens, Greece

Bibliografia

• 1.Munn R.W., Mol. Phys., 64,1 (1988).
• 2.Luty T., Chem. Phys. Lett., 44, 335 (1976).
• 3.Bounds P.J. and MunnR.W., Chem. Phys., 59,47 (1981).
• 4.Stone A.J., Mol. Phys., 56,1065 (1985).
• 5.Angan J.G.,Jansen G., Loos M., Hattig C. and He B B.A., Chem. Phys. Lett., 219,267 (1994).
• 6.in het Panhuis M., Popelier P.L.A. and MunnR.W.,J. Chem. Phys., 114, 7951 (2001).
• 7.Reis H.,Papadopoulos M.G., Hattig C,Angyan J.G. and Munn R.W, J. Chem. Phys., 112,6161 (2000).
• 8.Cummins P.G., Dunmur D.A., Munn R.W. and Newham R.J.,Acta Cryst., A32, 847 (1976).
• 9.Hurst M. and Munn R.W.,J. Mol. Electron., 2, 35 (1986).
• 10.Malagoli M. and Munn R.W.,J. Chem. Phys., 107, 7926 (1997).
• 11.Munn R.W., Mol. Phys., 89, 555 (1996).
• 12.Munn R.W.,J. Chem. Phys., 103, 850 (1995).
• 13.Malagoli M. and Munn R.W.,J. Chem. Phys., 112, 6757 (2000).
• 14.Janssen R.H.C., Theodorou D.N., Raptis S. and PapadopoulosM.G., J. Chem. Phys.,110 6463 (1999).
• 15.Bounds D.G., HinchlifFe A., MunnR.W. and Newham R.J., Chem. Phys. Lett., 29, 600 (1974).
• 16.Munn R.W. and Hurst M., Chem. Phys., 147,35 (1990).
• 17.Hurst M. and Munn R.W.,J. Mol. Electron., 2,43 (1986).
• 18.Reis H., Papadopoulos M.G. and Munn R.W.,J. Chem. Phys., 109, 6828 (1998).
• 19.Levine Z.H. and Allan D.C., Phys. Rev. B, 48, 7783 (1993).
• 20.Teter M.P., Payne M.C. and Allan D.C., Phys. Rev. B, 40,12255 (1989).
• 21.Roberts D.A.,IEEEJ. Quantum Electron., QE-28,2057 (1992).
• 22.Halbout J.-M.,Blit S.,Donaldson W. andTang C.L.,IEEEJ. QuantumElectron., QE-15,1176 (1979).
• 23.Bernholc L, Physics Today, 52,30 (1999).
• 24.Adler S.L., Phys. Rev., 126,413 (1962); Wiser N., Phys. Rev., 129,62 (1963).
• 25.For a review see Aulbur W.G.,JOnsson L. and Wilkins J.W., Solid State Physics, 54, 2 (2000).
• 26.Reis H., Papadopoulos M.G. and Theodorou D.N.,J. Chem. Phys., 114, 876 (2001).
• 27.Janssen R.H.C, Theodorou D.N.,Raptis S. and Papadopoulos M.G., J. Chem.Phys., 111,9711 (1999).
• 28.Reis H., Raptis S., PapadopoulosM.G.,JanssenR.H.C.,Theodorou D.N. and Munn R.W., Theor. Chem.
• 29.Reis H., unpublished results.
• 30.See referencesin [26].
• 31.Wortmann R. and Bishop D.M,J. Chem. Phys., 114,1001 (1998).
• 32.Munn R.W., YiLuo,Macak P.and AgrenH., J. Chem. Phys., 114,3105(2001).
• 33.Morita A. andKato S.,J. Chem. Phys., 110, 11987 (1999).
• 34.in het Panhuis M., Popelier P.L.A. and Munn R.W., J. Chem. Phys., 114, 7951 (2001).
• 35.Reis H., Raptis S.G. and Papadopoulos M.G., Chem. Phys., 263,301 (2001).
• 36.Stone A.J., Chem. Phys. Lett., 83,233 (1981).
• 37.Bridge N.J. and Gianneschi L.P,J. Chem. Soc.,Farad. Trans. II, 72,1622 (1976).
• 38.Hinchliffe A., Munn R.W. and Spicer C.J., Mol. Cryst. Liq. Cryst, 73,181 (1981).
• 39.Tsiaousis D. and Munn R.W., unpublished results.
• 40.Reis H., Papadopoulos M.G.,Calaminici P., Jug K. and Koster A.M., Chem. Phys., 261, 359 (2000).
• 41.Calaminici P., Jug K. and Koster A.,J. Chem. Phys., 109,7756 (1998).
• 42.Hurst M. and Munn R.W., J. Mol. Electron., 2,139 (1986).
• 43.Soos Z.G., Tsiper E.V. and Pascal R.A., Chem. Phys. Lett., 342, 652 (2001).
• 44.Petelenz P and Andrzejak M., Chem. Phys. Lett., 343,139 (2001).
• 45.Munn R.W., Andrzejak M., Petelenz R, Degli Esposti A. and Taliani C, Chem. Phys. Lett., 336, 357 (2001)