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On the evaluation of quadratic response functions at the four-component Hartree-Fock level: Nonlinear polarization and two-photon absorption in bromo- and iodobenzene
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, no 21, 214311Article in journal (Refereed) Published
Abstract [en]

The nonlinear polarization and two-photon absorption parameters have been determined for dibromo- and di-iodobenzene in their meta- and ortho-conformations and with relativistic effects accounted for to a varying degree. By exclusion of small component integrals in the calculations of the first-order hyperpolarizability, results within 1% of fully relativistic four-component Hartree-Fock values are obtained at a cost of 8.7 times the corresponding nonrelativistic calculations. It is shown that the nonlinear absorption in bromobenzene (and even more so in iodobenzene) is broad banded due to spin-orbit interactions among the excited states, and nonrelativistic and scalar relativistic calculations are not to be used in this case. © 2006 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2006. Vol. 124, no 21, 214311
Keyword [en]
Energy absorption, Photons, Polarization, Relativity, Bromobenzene, Photon absorption, Relativistic effects, Benzene
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198786DOI: 10.1063/1.2204604ISI: 000238758700020ScopusID: 2-s2.0-34547139445OAI: oai:DiVA.org:kth-198786DiVA: diva2:1059015
Note

References: (2006) Nonlinear Optical Properties of Matter: From Molecules to Condensed Phases, , edited by M.Papadopoulos, J.Leszczynski, and A. J.Sadlej, (Kluwer Academic, Dordrecht; Olsen, J., Jørgensen, P., (1985) J. Chem. Phys., 82, p. 3235; Christiansen, O., Jørgensen, P., Hättig, C., (1998) Int. J. Quantum Chem., 68, p. 1; Norman, P., Bishop, D.M., Jensen, H.J.Aa., Oddershede, J., (2005) J. Chem. Phys., 123, p. 194103; Hettema, H., Jensen, H., Jørgensen, P., Olsen, J., (1992) J. Chem. Phys., 97, p. 1174; Norman, P., Jonsson, D., Vahtras, O., Ågren, H., (1996) Chem. Phys., 203, p. 23; Jonsson, D., Norman, P., Ågren, H., (1996) J. Chem. Phys., 105, p. 6401; Hättig, C., Christiansen, O., Koch, H., Jørgensen, P., (1997) Chem. Phys. Lett., 269, p. 428; Gauss, J., Christiansen, O., Stanton, J., (1998) Chem. Phys. Lett., 296, p. 117; Hättig, C., Christiansen, O., Jørgensen, P., (1998) Chem. Phys. Lett., 282, p. 139; Salek, P., Vahtras, O., Helgaker, T., Ågren, H., (2002) J. Chem. Phys., 117, p. 9630; Jansik, B., Salek, P., Jonsson, D., Vahtras, O., Ågren, H., (2005) J. Chem. Phys., 122, p. 54107; Douglas, M., Kroll, N.M., (1974) Ann. Phys. (San Diego), 82, p. 89; Jansen, G., Hess, B., (1989) Phys. Rev. A, 39, p. 6016; Pitzer, R.M., Winter, N.M., (1991) Int. J. Quantum Chem., 40, p. 773; Norman, P., Jensen, H.J.Aa., (2004) J. Chem. Phys., 121, p. 6145; Henriksson, J., Norman, P., Jensen, H.J.Aa., (2005) J. Chem. Phys., 122, p. 114106; Norman, P., Ågren, H., (2004) J. Comput. Theor. Nanosci., 1, p. 343; Van Lenthe, E., Baerends, E.J., Snijders, J.G., (1994) J. Chem. Phys., 101, p. 9783; Van Lenthe, E., Snijders, J.G., Baerends, E.J., (1996) J. Chem. Phys., 105, p. 6505; Saue, T., Jensen, H.J.Aa., (2003) J. Chem. Phys., 118, p. 522; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; Rassolov, V.A., Pople, J., Ratner, M.A., Windus, T.L., (1998) J. Chem. Phys., 109, p. 1223; Kaupp, M., Schleyer, P., Stoll, H., Preuss, H., (1991) J. Am. Chem. Soc., 113, p. 6012; Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2003)Jensen, H.J.Aa., Saue, T., Visscher, L., (2004)(2005) DALTON, A Molecular Electronic Structure Program, Release 2.0, , http://www.kjemi.uio.no/software/dalton/dalton.html; Sadlej, A.J., (1988) Collect. Czech. Chem. Commun., 53, p. 1995; Visscher, L., Saue, T., (2000) J. Chem. Phys., 113, p. 3996; Norman, P., Schimmelpfennig, B., Ruud, K., Jensen, H.J.Aa., Ågren, H., (2002) J. Chem. Phys., 116, p. 6914; McClain, W., (1971) J. Chem. Phys., 55, p. 2789. QC 20170118

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-18Bibliographically approved

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