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Article | REF: AF6052 V1

Parameterization of state equations by quantum mechanics

Authors: Valérie WATHELET, Catherine MICHAUX, Michèle FONTAINE, Jean-Marie ANDRÉ, Denis JACQUEMIN, Éric A. PERPÈTE

Publication date: July 10, 2008, Review date: February 10, 2015

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5. Estimation of critical parameters

5.1 Molecules

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5.1.1 Descriptor calculation

The essential step in the process is the choice of explicit variables relevant to the prediction of the property of interest. We have opted for an initial set of six descriptors:

  • molecular volume (V m ) expressed in cubic centimetres per mole ;

  • polarizability (α ) expressed in atomic units ;

  • ionization potential (PI...

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Estimation of critical parameters
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