Abstract
In the previous chapter we have analyzed how a wave-function can be used to describe either a single molecule of water or a molecule of water interacting with ions or with a second molecule of water. In particular, we have stressed the chemical and physical interpretation of the quantities such as electronic density, total energy and orbital energies that constitute the traditional output of a quantum mechanical computation. In this section we shall be confronted with another problem: how to describe a system of many molecules such as a liquid. Clearly, if we fail to describe a liquid as water, there are reasonable doubts on the possibility to describe the structure of an ion or of a molecule when surrounded by the many molecules of water considered as a solvent. Therefore, our aim in this chapter is to produce the structural information (X-rays and neutron diffraction) today available for liquid water, considered as a solution composed of one molecule of water surrounded by many molecules of water. In so doing, we shall find the need of another quantity, previously not even mentioned; namely the temperature and (as its consequence) several aspects of statistical thermo-dynamics. Therefore we shall have a new “many body systems” with reference no longer to electrons and nuclei but molecules and ions, and accordingly we shall pass from the Fermi statistics to the Boltzmann statistics.
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Clementi, E. (1976). Structure of Liquid Water as a Test Case. In: Determination of Liquid Water Structure. Lecture Notes in Chemistry, vol 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93052-2_2
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