### 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}( ^{3}∑ _{g} ^{-} - O _{2}( ^{3}∑ _{g} ^{-} 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 language | English |
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Pages (from-to) | 356-365 |

Number of pages | 10 |

Journal | Molecular Simulation |

Volume | 38 |

Issue number | 5 |

DOIs | |

Publication status | Published - Apr 1 2012 |

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### 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.

Research output: Contribution to journal › Article

_{2}and O

_{2}on the basis of ab initio calculations for their intermolecular interactions',

*Molecular Simulation*, vol. 38, no. 5, pp. 356-365. https://doi.org/10.1080/08927022.2010.536545

}

TY - JOUR

T1 - An evaluation of the thermal properties of H 2 and O 2 on the basis of ab initio calculations for their intermolecular interactions

AU - Koshi, Mitsuo

AU - Tsuda, Shin Ichi

AU - Shimizu, Kazuya

PY - 2012/4/1

Y1 - 2012/4/1

N2 - We have calculated the potential energy surfaces for the singlet state of H 2-H 2 and for the quintet state of O 2( 3∑ g - - O 2( 3∑ g - 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.

AB - We have calculated the potential energy surfaces for the singlet state of H 2-H 2 and for the quintet state of O 2( 3∑ g - - O 2( 3∑ g - 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.

UR - http://www.scopus.com/inward/record.url?scp=84859197447&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84859197447&partnerID=8YFLogxK

U2 - 10.1080/08927022.2010.536545

DO - 10.1080/08927022.2010.536545

M3 - Article

AN - SCOPUS:84859197447

VL - 38

SP - 356

EP - 365

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 5

ER -