### Abstract

Our recent derivation [K. M. Dyer, J. Chem. Phys. 127, 194506 (2007)] of a diagrammatically proper, site-site, integral equation theory using molecular angular expansions is extended to polar fluids. With the addition of atomic site charges we take advantage of the formal long-ranged potential field cancellations before renormalization to generate a set of numerically stable equations. Results for calculations in a minimal (spherical) angular basis set are presented for the radial distribution function, the first dipolar (110) projection, and the dielectric constant for two model diatomic systems. All results, when compared to experiment and simulation, are a significant quantitative and qualitative improvement over previous site-site theories. More importantly, the dielectric constant is not trivial and close to simulation and experiment.

Original language | English (US) |
---|---|

Article number | 104512 |

Journal | Journal of Chemical Physics |

Volume | 129 |

Issue number | 10 |

DOIs | |

State | Published - 2008 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics
- Medicine(all)

### Cite this

*Journal of Chemical Physics*,

*129*(10), [104512]. https://doi.org/10.1063/1.2976580

**A molecular site-site integral equation that yields the dielectric constant.** / Dyer, Kippi M.; Perkyns, John S.; Stell, George; Pettitt, Bernard.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 129, no. 10, 104512. https://doi.org/10.1063/1.2976580

}

TY - JOUR

T1 - A molecular site-site integral equation that yields the dielectric constant

AU - Dyer, Kippi M.

AU - Perkyns, John S.

AU - Stell, George

AU - Pettitt, Bernard

PY - 2008

Y1 - 2008

N2 - Our recent derivation [K. M. Dyer, J. Chem. Phys. 127, 194506 (2007)] of a diagrammatically proper, site-site, integral equation theory using molecular angular expansions is extended to polar fluids. With the addition of atomic site charges we take advantage of the formal long-ranged potential field cancellations before renormalization to generate a set of numerically stable equations. Results for calculations in a minimal (spherical) angular basis set are presented for the radial distribution function, the first dipolar (110) projection, and the dielectric constant for two model diatomic systems. All results, when compared to experiment and simulation, are a significant quantitative and qualitative improvement over previous site-site theories. More importantly, the dielectric constant is not trivial and close to simulation and experiment.

AB - Our recent derivation [K. M. Dyer, J. Chem. Phys. 127, 194506 (2007)] of a diagrammatically proper, site-site, integral equation theory using molecular angular expansions is extended to polar fluids. With the addition of atomic site charges we take advantage of the formal long-ranged potential field cancellations before renormalization to generate a set of numerically stable equations. Results for calculations in a minimal (spherical) angular basis set are presented for the radial distribution function, the first dipolar (110) projection, and the dielectric constant for two model diatomic systems. All results, when compared to experiment and simulation, are a significant quantitative and qualitative improvement over previous site-site theories. More importantly, the dielectric constant is not trivial and close to simulation and experiment.

UR - http://www.scopus.com/inward/record.url?scp=51749093938&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=51749093938&partnerID=8YFLogxK

U2 - 10.1063/1.2976580

DO - 10.1063/1.2976580

M3 - Article

C2 - 19044929

AN - SCOPUS:51749093938

VL - 129

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

M1 - 104512

ER -