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

You do not have access to this resource.
Click here to request your free trial access!

Already subscribed? Log in!


Français

5. Estimation of critical parameters

5.1 Molecules

SCROLL TO TOP

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...

You do not have access to this resource.

Exclusive to subscribers. 97% yet to be discovered!

You do not have access to this resource.
Click here to request your free trial access!

Already subscribed? Log in!


The Ultimate Scientific and Technical Reference

A Comprehensive Knowledge Base, with over 1,200 authors and 100 scientific advisors
+ More than 10,000 articles and 1,000 how-to sheets, over 800 new or updated articles every year
From design to prototyping, right through to industrialization, the reference for securing the development of your industrial projects

This article is included in

Physics and chemistry

This offer includes:

Knowledge Base

Updated and enriched with articles validated by our scientific committees

Services

A set of exclusive tools to complement the resources

Practical Path

Operational and didactic, to guarantee the acquisition of transversal skills

Doc & Quiz

Interactive articles with quizzes, for constructive reading

Subscribe now!

Ongoing reading
Estimation of critical parameters