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


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
Issue number5
Publication statusPublished - Apr 1 2012
Externally publishedYes


All Science Journal Classification (ASJC) codes

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

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