A new equation of state for real gases developed into the framework of Bader’s Theory

Christian Tantardini

Research output: Contribution to journalArticlepeer-review

Abstract

The van der Waals equation since now represented the unique equation of state for real gases with a spherical atomic partition, which was disproved during the years by different scientists including Bader and co-workers. Thus, through a work into the framework of Bader’s Theory a new equation of state for real gases due to the substitution of van der Walls dumping parameters is presented and tested on a series of gas (monoatomic, diatomic, and triatomic). The different atomic partition and the interaction energy obtained through ab initio calculation proposed in the new equation showed the best feasibility of the latter respect to van der Waals equation. Graphical abstract: [Figure not available: see fulltext.].

Original languageEnglish
Article number93
Number of pages6
JournalTheoretical Chemistry Accounts
Volume137
Issue number7
DOIs
Publication statusPublished - 1 Jul 2018

Keywords

  • Equation of state
  • Hydrogen bond
  • QTAIM
  • van der Waals equation
  • VAN
  • DIFFUSION-COEFFICIENTS
  • CRYSTAL-STRUCTURES
  • DER-WAALS RADII
  • CHARGE-DENSITY
  • HYDROGEN
  • ELEMENTS
  • CONDENSED MOLECULES
  • CLUSTERS
  • CHEMISTRY

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