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Molecular Properties and Spectra in Solution

  • Chapter
Problem Solving in Computational Molecular Science

Part of the book series: NATO ASI Series ((ASIC,volume 500))

Abstract

In the previous chapter [1], the quantum chemical approach to the theoretical calculation of molecular properties in solution was reviewed. In this lecture series, we consider the recipes for the calculation of individual physical and chemical properties of the molecules in the disordered condensed media, i.e. in the pure liquids and solutions. Both the recipes for the calculation of the time-independent properties (such as the solute charge distribution, equilibrium constants of chemical reactions, and molecular free energy of solvation) and the time-dependent properties (such as the spectroscopic transitions of molecules and rates of chemical reactions) will be discussed.

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Authors and Affiliations

  1. Department of Chemistry, University of Tartu, Jakobi St. 2, EE 2400, Tartu, Estonia

    Mati Karelson

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  1. Mati Karelson
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  1. Rutherford Appleton Laboratory, Oxfordshire, UK

    S. Wilson

  2. Max-Planck Institut for Astrophysik, Garching, Germany

    G. H. F. Diercksen

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Karelson, M. (1997). Molecular Properties and Spectra in Solution. In: Wilson, S., Diercksen, G.H.F. (eds) Problem Solving in Computational Molecular Science. NATO ASI Series, vol 500. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0039-4_10

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  • DOI: https://doi.org/10.1007/978-94-009-0039-4_10

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