### Abstract

The derivation of an integral equation for rigid-body molecules was done with respect to site-density distribution function under arbitrary external fields using the density-functional theory. The original Percus idea was extended to molecular fluids using a grand canonical partition function of molecular systems. The site-density integral equation in combination with the extended Percus relation to molecular fluids gave a closure relation of reference interaction site model equation.

Original language | English |
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Pages (from-to) | 6653-6662 |

Number of pages | 10 |

Journal | The Journal of Chemical Physics |

Volume | 115 |

Issue number | 14 |

DOIs | |

Publication status | Published - Oct 8 2001 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*115*(14), 6653-6662. https://doi.org/10.1063/1.1401824

**Integral equations for molecular fluids based on the interaction site model : Density-functional formulation.** / Sumi, Tomonari; Imai, T.; Hirata, F.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 115, no. 14, pp. 6653-6662. https://doi.org/10.1063/1.1401824

}

TY - JOUR

T1 - Integral equations for molecular fluids based on the interaction site model

T2 - Density-functional formulation

AU - Sumi, Tomonari

AU - Imai, T.

AU - Hirata, F.

PY - 2001/10/8

Y1 - 2001/10/8

N2 - The derivation of an integral equation for rigid-body molecules was done with respect to site-density distribution function under arbitrary external fields using the density-functional theory. The original Percus idea was extended to molecular fluids using a grand canonical partition function of molecular systems. The site-density integral equation in combination with the extended Percus relation to molecular fluids gave a closure relation of reference interaction site model equation.

AB - The derivation of an integral equation for rigid-body molecules was done with respect to site-density distribution function under arbitrary external fields using the density-functional theory. The original Percus idea was extended to molecular fluids using a grand canonical partition function of molecular systems. The site-density integral equation in combination with the extended Percus relation to molecular fluids gave a closure relation of reference interaction site model equation.

UR - http://www.scopus.com/inward/record.url?scp=0035829198&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035829198&partnerID=8YFLogxK

U2 - 10.1063/1.1401824

DO - 10.1063/1.1401824

M3 - Article

AN - SCOPUS:0035829198

VL - 115

SP - 6653

EP - 6662

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 14

ER -