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

研究成果: Contribution to journalArticle査読

抄録

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.

本文言語英語
ページ(範囲)356-365
ページ数10
ジャーナルMolecular Simulation
38
5
DOI
出版ステータス出版済み - 4 1 2012
外部発表はい

All Science Journal Classification (ASJC) codes

  • 化学 (全般)
  • 情報システム
  • モデリングとシミュレーション
  • 化学工学(全般)
  • 材料科学(全般)
  • 凝縮系物理学

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