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Response theory for static and dynamic polarizabilities of excited states
1996 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 105, no 2, p. 581-587Article in journal (Refereed) Published
Abstract [en]

We demonstrate a fully analytical method for calculations of excited state static and dynamic polarizabilities. From the double residues of a single reference state cubic response function all excited state polarizabilities can be determined. The method forms also a basis for calculations of excited state hyperpolarizabilities through the finite-field approach. A demonstration is given for the first excited state polarizabilities and hyperpolarizabilities of long polyene chains. © 1996 American Institute of Physics.

Place, publisher, year, edition, pages
1996. Vol. 105, no 2, p. 581-587
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198848Scopus ID: 2-s2.0-0000693404OAI: oai:DiVA.org:kth-198848DiVA, id: diva2:1058697
Note

References: Helgaker, T.U., Almlöf, J., Aa Jensen, H.J., Jørgensen, P., (1986) J. Chem. Phys., 84, p. 6266; Cesar, A., Ågren, H., Helgaker, T.U., Jørgensen, P., Aa Jensen, H.J., (1991) J. Chem. Phys., 45, p. 5906; Foresman, J.B., Head-Gordon, M., Pople, J.A., Frisch, M.J., (1992) J. Phys. Chem., 96, p. 135; Stanton, J.F., Gauss, J., Ishikawa, N., Head-Gordon, M., (1995) J. Chem. Phys., 103, p. 4160; Head-Gordon, M., Rico, R.J., Oumi, M., Lee, T.J., (1994) Chem. Phys. Lett, 219, p. 21; Olsen, J., Jørgensen, P., (1985) J. Chem. Phys., 82, p. 3235; Pickup, B.T., (1992) Methods in Computational Chemistry, Volume 5: Atomic and Molecular Properties, 5, pp. 157-265. , edited by S. Wilson Plenum, New York; Fowler, P.W., (1987) Annu. Rep. Chem. Soc. Sect. C, 84, p. 3; Oddershede, J., (1987) Adv. Chem. Phys., 69, p. 201; Lou, Y., Ågren, H., Jørgensen, P., Mikkelsen, K.V., (1995) Adv. Quantum Chem., 26, p. 165; Jørgensen, P., Jensen, H.J.A., Olsen, J., (1988) J. Chem. Phys., 89, p. 3654; Hettema, H., Jensen, H.J.Aa., Jørgensen, P., Olsen, J., (1992) J. Chem. Phys., 97, p. 1174; Vahtras, O., Ågren, H., Jørgensen, P., Jensen, H.J.A., Helgaker, T., Olsen, J., (1992) J. Chem. Phys., 97, p. 9178; Norman, P., Jonsson, D., Vahtras, O., Ågren, H., (1996) Chem. Phys., 230, p. 23; Oumi, M., Maurice, D., Head-Gordon, M., unpublishedÅgren, H., Carravetta, V., Vahtras, O., Petterson, L.G.M., (1994) Chem. Phys. Lett., 222, p. 75; Koch, H., Ågren, H., Jørgensen, P., Helgaker, T., Jensen, H.J.A., (1993) Chem. Phys., 172, p. 13; Rodenberger, D.C., Heflin, J.R., Garito, A.F., (1992) Nature, 359, p. 309; Rodenberger, D.C., Heflin, J.R., Garito, A.F., (1995) Phys. Rev. A, 51, p. 3234; Zhou, Q., Heflin, J., Wong, K., Zamani-Khamiri, O., Garito, A.F., (1991) Phys. Rev. A, 43, p. 1673; Brédas, J.L., Adant, C., Tackx, P., Persoons, A., (1994) Chem. Rev., 94, p. 243; Karna, S.P., Talapatra, G.B., Wijekoon, W.M.K.P., Prasad, P.N., (1992) Phys. Rev. A, 45, p. 2763; Luo, Y., Ågren, H., Koch, K., Jørgensen, P., Helgaker, T., (1995) Phys. Rev. B, 51, p. 14949; Luo, Y., Ågren, H., Stafström, S., (1994) J. Phys. Chem., 98, p. 7782; Orr, B.J., Ward, J.F., (1971) Mol. Phys., 20, p. 513; Norman, P., Jonsson, D., Vahtras, O., Ågren, H., (1995) Chem. Phys. Lett, 242, p. 7; Olsen, J., Jørgensen, P., (1994) Time Dependent Response Theory with Applications to Self Consistent Field (SCF) and Multiconfiguration Self Consistent Field (MCSCF) Wave Functions., , I.F.A. PRINT, Aarhus Universitet; Hurst, G.J.B., Dupuis, M., Clementi, E., (1988) J. Chem. Phys., 89, p. 385; Widmark, P.-O., Malmqvist, P.-Å., Roos, B.O., (1990) Theor, Chim. Acta., 77, p. 291; Serrano-Andres, L., Merchan, M., Nebot-Gil, I., Lindh, R., Roos, B.O., (1993) J. Chem. Phys., 98, p. 3151; Champagne, B., Mosley, D.H., André, J., (1993) Int. J. Quantum Chem. Symp., 27, p. 667; Helgaker, T., Jensen, H.J.A., Jørgensen, P., Koch, H., Olsen, J., Ågren, H., Bak, K.L., Vahtras, O., DALTON, , an ab initio electronic structure program; Kirtman, B., Toto, J., Robins, K., Hasan, M., (1995) J. Chem. Phys., 102, p. 5350; Hudson, B.S., Kohler, B.E., Schulten, K., (1982) Excited States, 6, p. 1; Heflin, J.R., Wong, K.Y., Zamani-Khamiri, O., Garito, A.F., (1988) Phys. Rev. B, 38, p. 1537; Dixit, S.N., Guo, D., Mazumdar, S., (1991) Phys. Rev. B, 43, p. 6781; Meyers, F., Marder, S.R., Pierce, B.M., Bredas, J.L., (1994) J. Am. Chem. Soc., 116, p. 10703; Marder, S.R., Perry, J.W., Bourhill, G., Gorman, C.B., Tiemann, B.G., Mansour, K., (1993) Science, 261, p. 198; Jonsson, D., Norman, P., Vahtras, O., Agren, H., (1996) Theor. Chim. Acta., 93, p. 235. QCR 20170112

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