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A semiclassical approximation model for properties of molecules in solution
1998 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 109, no 9, p. 3589-3595Article in journal (Refereed) Published
Abstract [en]

We propose a simple semiclassical approximation model for frequency-independent properties of molecules in solution using the cavity/dielectric approach. The model is applied to test systems comprising nonpolar, polar, and charged solutes, and is compared with the perturbation expansion method and the self-consistent reaction field theory method. Considering the simplicity of the model, the results compare well with the full self-consistent reaction field theory results, especially for the linear properties. Since the model relies only on gas phase calculations, it can be used for any electronic structure method that is implemented for static properties. © 1998 American Institute of Physics.

Place, publisher, year, edition, pages
1998. Vol. 109, no 9, p. 3589-3595
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198825DOI: 10.1063/1.476955Scopus ID: 2-s2.0-0009706889OAI: oai:DiVA.org:kth-198825DiVA, id: diva2:1058722
Note

References: Tomasi, J., Persico, M., (1994) Chem. Rev., 94, p. 2027; Bishop, D.M., (1994) Int. Rev. Phys. Chem., 13, p. 21; Willetts, A., Rice, J.E., (1993) J. Chem. Phys., 99, p. 426; Luo, Y., Ågren, H., Mikkelsen, K.V., (1997) Chem. Phys. Lett., 275, p. 145; Norman, P., Luo, Y., Ågren, H., (1997) J. Chem. Phys., 107, p. 9535; Wortmann, R., Bishop, D.M., (1998) J. Chem. Phys., 108, p. 1001; Norman, P., Luo, Y., Ågren, H., (1998) J. Chem. Phys., 109, p. 3580; Onsager, L., (1936) J. Am. Chem. Soc., 58, p. 1486; Böttcher, C.J.F., (1973) Theory of Electric Polarization, 1. , Elsevier, Amsterdam; Buckingham, A.D., (1967) Adv. Chem. Phys., 12, p. 107; Luo, Y., Cesar, A., Ågren, H., (1996) Chem. Phys. Lett., 252, p. 389; Luo, Y., Norman, P., Ågren, H., Sylvester-Hvid, K.O., Mikkelsen, K.V., (1998) Phys. Rev. E, 57, p. 4778; Mikkelsen, K.V., Ågren, H., Aa., J.J.H., Helgaker, T., (1988) J. Chem. Phys., 89, p. 3086; Dunning, T.H., Hay, P.J., (1977) Modern Theoretical Chemistry, , Plenum, New York; Sadlej, A.J., (1991) Theor. Chim. Acta, 79, p. 123; Widmark, P.-O., Malmqvist, P.-Å., Roos, B.O., (1990) Theor. Chim. Acta, 77, p. 291; Ågren, H., Vahtras, O., Koch, H., Jørgensen, P., Helgaker, T., (1993) J. Chem. Phys., 98, p. 6417; Mikkelsen, K.V., Luo, Y., Ågren, H., Jørgensen, P., (1994) J. Chem. Phys., 100, p. 8240; Helgaker, T., Aa. Jensen, H.J., Jørgensen, P., Olsen, J., Ruud, K., Ågren, H., Andersen, T., Vahtras, O., DALTON, an Ab Initio Electronic Structure Program, Release 1.0 (1997), , http://www.kjemi.uio.no/software/dalton/dalton.html, See. QCR 20170112

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

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