Monte Carlo simulation of the OH stretching spectrum of solutions of KCl, KF, LiCl and LiF in water

M.F. Mills Department of Chemistry, The Faculties, and The Research School of Physical Sciences, Australian National University, Canberra, ACT, Australia

J.R. Reimers Department of Chemistry, The Faculties, and The Research School of Physical Sciences, Australian National University, Canberra, ACT, Australia; School of Chemistry, University of Sydney, Sydney, NSW, Australia

R.O. Watts Department of Chemistry, The Faculties, and The Research School of Physical Sciences, Australian National University, Canberra, ACT, Australia

Abstract

Potential energy surfaces obtained by combining semi-empirical and ab initio functions are used in Monte Carlo calculations to predict thermodynamic, structural and spectroscopic properties of 0·87 M aqueous KCl, KF, LiF solutions. Intramolecular spectra are evalated using the frozen-field local-mode method of Reimers and Watts. The calculated properties are generally in good qualitative agreement with experimental observations and are interpreted in terms of the structure-making or structure-breaking effects of the ions. An analysis of the OH stretching band is given in terms of the local environments of the individual OH oscillators.

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Monte Carlo simulation of the OH stretching spectrum of solutions of KCl, KF, LiCl and LiF in water

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Monte Carlo simulation of the OH stretching spectrum of solutions of KCl, KF, LiCl and LiF in water

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