An evaluation of the thermal properties of H 2 and O 2 on the basis of ab initio calculations for their intermolecular interactions

Mitsuo Koshi, Shin Ichi Tsuda, Kazuya Shimizu

Research output: Contribution to journalArticle

Abstract

We have calculated the potential energy surfaces for the singlet state of H 2-H 2 and for the quintet state of O 2( 3g - - O 2( 3g - using the coupled-cluster theory with singles, doubles and perturbative triple excitations [CCSD(T)] and an aug-cc-pVQZ basis set. Resulting interaction potentials were expanded in spherical harmonics, separating the radial and the angular dependencies to obtain analytical expressions. Monte-Carlo simulations for the NVT ensemble were performed to evaluate pressures and heat capacities of dense H 2 and O 2 fluids. The results were compared with the available experimental data in NIST thermodynamic database.

Original languageEnglish
Pages (from-to)356-365
Number of pages10
JournalMolecular Simulation
Volume38
Issue number5
DOIs
Publication statusPublished - Apr 1 2012

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Ab Initio Calculations
Potential Energy Surface
Potential energy surfaces
Heat Capacity
Thermal Properties
Spherical Harmonics
spherical harmonics
Specific heat
Thermodynamics
Ensemble
Thermodynamic properties
Monte Carlo Simulation
thermodynamic properties
Excitation
potential energy
specific heat
Experimental Data
Fluid
thermodynamics
Fluids

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

An evaluation of the thermal properties of H 2 and O 2 on the basis of ab initio calculations for their intermolecular interactions. / Koshi, Mitsuo; Tsuda, Shin Ichi; Shimizu, Kazuya.

In: Molecular Simulation, Vol. 38, No. 5, 01.04.2012, p. 356-365.

Research output: Contribution to journalArticle

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