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

doi:10.1080/08927022.2010.536545

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

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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
Pages (from-to)	356-365
Number of pages	10
Journal	Molecular Simulation
Volume	38
Issue number	5
DOIs	https://doi.org/10.1080/08927022.2010.536545
Publication status	Published - Apr 1 2012
Externally published	Yes

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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10.1080/08927022.2010.536545

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

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.",

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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.

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JO - Molecular Simulation

JF - Molecular Simulation

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ER -

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

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