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Effects of vibration on the polarizability and the first and second hyperpolarizabilities of HF, HCl, and HBr
1999 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 111, no 7, p. 3042-3050Article in journal (Refereed) Published
Abstract [en]

We report calculations, using electron uncorrelated and correlated wave functions, of the electronic and vibrational properties which pertain to certain nonlinear optical properties for HF, HCl, and HBr. Our main focus is on vibrational effects (zero-point-vibrational averaging and pure vibration). Analysis of the results obtained at various levels of approximation indicates that first-order perturbation theory is generally adequate for finding the zero-point-vibrational-averaging corrections for these molecules and that complete second-order perturbation theory nearly always gives reliable results for the pure vibrational corrections. Attention is drawn to some differences with previously published results for these properties. © 1999 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 1999. Vol. 111, no 7, p. 3042-3050
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198822DOI: 10.1063/1.479661ISI: 000081774700025Scopus ID: 2-s2.0-0000145227OAI: oai:DiVA.org:kth-198822DiVA, id: diva2:1058912
Note

References: Willetts, A., Rice, J.E., Burland, D.M., Shelton, D.P., (1992) J. Chem. Phys., 97, p. 7590; Bishop, D.M., Kirtman, B., Champagne, B., (1997) J. Chem. Phys., 107, p. 5780; Bishop, D.M., (1998) Adv. Chem. Phys., 104, p. 1; Luis, J.M., Martí, J., Duran, M., Andrés, J.L., (1997) Chem. Phys., 217, p. 29; Bishop, D.M., Hasan, M., Kirtman, B., (1995) J. Chem. Phys., 103, p. 4157; Bishop, D.M., Kirtman, B., (1998) J. Chem. Phys., 109, p. 9674; Bishop, D.M., Dalskov, E.K., (1996) J. Chem. Phys., 104, p. 1004; Bishop, D.M., Luis, J.M., Kirtman, B., (1998) J. Chem. Phys., 108, p. 10013; Bishop, D.M., (1990) Rev. Mod. Phys., 62, p. 343; Bishop, D.M., Sauer, S.P.A., (1997) J. Chem. Phys., 107, p. 8502; Bishop, D.M., Kirtman, B., (1991) J. Chem. Phys., 95, p. 2646; Flytzanis, C., (1975) Quantum Electronics, 1 A, p. 9. , edited by H. Rabin and C. L. Tang Academic, New York; Bishop, D.M., Kirtman, B., (1992) J. Chem. Phys., 97, p. 5255; Ingamells, V.E., Papadopoulos, M.G., Handy, N.C., Willetts, A., (1998) J. Chem. Phys., 109, p. 1845; Fernández, B., Coriani, S., Rizzo, A., (1998) Chem. Phys. Lett., 288, p. 677; Rizzo, A., personal communicationDunning, T.H., (1989) J. Chem. Phys., 90, p. 1007; Sadlej, A.J., (1991) Theor. Chim. Acta, 79, p. 123; Jonsson, D., Norman, P., Ågren, H., (1996) J. Chem. Phys., 105, p. 6401; Helgaker, T., (1997) Dalton, An Ab Initio Electronic Structure Program, Release 1.0, , http:/www.kjemi.uio.no/software/dalton/dalton.html; Roos, B.O., Karlström, G., Malmquist, P.Å., Sadlej, A.J., Widmark, P.-O., (1990) Modern Techniques in Computational Chemistry: MOTECC-90, p. 533. , edited by E. Clementi Escom, Leiden; Hättig, C., Christiansen, O., Koch, H., Jørgensen, P., (1997) Chem. Phys. Lett., 269, p. 428; Jaszuński, M., Jørgensen, P., Jensen, H.J.Aa., (1992) Chem. Phys. Lett., 191, p. 293; Sekino, H., Bartlett, R.J., (1993) J. Chem. Phys., 98, p. 3022; Christiansen, O., Hättig, C., Gauss, J., (1998) J. Chem. Phys., 109, p. 4745; Sundholm, D., Pyykkö, P., Laaksonen, L., (1985) Mol. Phys., 56, p. 1411; Halkier, A., Larsen, H., Olsen, J., Jorgensen, P., Gauss, J., (1999) J. Chem. Phys., 110, p. 734; Maroulis, G., (1998) J. Chem. Phys., 108, p. 5432; Hammond, B.L., Rice, J.E., (1992) J. Chem. Phys., 97, p. 1138; Gauss, J., Christiansen, O., Stanton, J.F., (1998) Chem. Phys. Lett., 296, p. 117; Bartlett, R.J., Sekino, H., (1996) ACS Symposium Ser. 628, p. 23. , Nonlinear Optical Materials, edited by S. P. Karna and A. T. Yeates, American Chemical Society, Washington, DC; Russell, A.J., Spackman, M.A., (1995) Mol. Phys., 84, p. 1239; Bishop, D.M., Cybulski, S.M., (1994) J. Chem. Phys., 101, p. 2180; Russell, A.J., Spackman, M.A., (1997) Mol. Phys., 90, p. 251; Bishop, D.M., Pipin, J., Kirtman, B., (1995) J. Chem. Phys., 102, p. 6778. QC 20170109

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2017-11-29Bibliographically approved

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