### Abstract

The orientational correlations between molecules of liquid nitrogen are studied on the basis of a series expansion of the pair correlation function as a sum of spherical harmonics. The molecular pair correlation function is calculated using the reference interaction site model theory, and the reverse Monte Carlo (RMC) method is applied to derive a set of molecular configurations consistent with the results of the integral equation theory. The results of this new application of the RMC method are discussed in detail. The orientational correlation functions are in good agreement with the results of M. A. Howe (1990, Molec. Phys., 69, 161), who used experimental functions for the RMC fitting procedure. Examination of the uniqueness of the RMC method revealed that the physical reliability of the configurations produced by RMC modelling cannot be decided solely on the basis of the results of the fitting procedure.

Original language | English |
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Pages (from-to) | 459-470 |

Number of pages | 12 |

Journal | Molecular Physics |

Volume | 83 |

Issue number | 3 |

DOIs | |

Publication status | Published - Oct 20 1994 |

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### ASJC Scopus subject areas

- Biophysics
- Molecular Biology
- Physical and Theoretical Chemistry
- Condensed Matter Physics

### Cite this

**A reverse monte carlo and rism integral equation study of liquid nitrogen.** / Radnái, T.; Bakó, I.; Jedlovszky, P.; Pálinkás, G.

Research output: Contribution to journal › Article

}

TY - JOUR

T1 - A reverse monte carlo and rism integral equation study of liquid nitrogen

AU - Radnái, T.

AU - Bakó, I.

AU - Jedlovszky, P.

AU - Pálinkás, G.

PY - 1994/10/20

Y1 - 1994/10/20

N2 - The orientational correlations between molecules of liquid nitrogen are studied on the basis of a series expansion of the pair correlation function as a sum of spherical harmonics. The molecular pair correlation function is calculated using the reference interaction site model theory, and the reverse Monte Carlo (RMC) method is applied to derive a set of molecular configurations consistent with the results of the integral equation theory. The results of this new application of the RMC method are discussed in detail. The orientational correlation functions are in good agreement with the results of M. A. Howe (1990, Molec. Phys., 69, 161), who used experimental functions for the RMC fitting procedure. Examination of the uniqueness of the RMC method revealed that the physical reliability of the configurations produced by RMC modelling cannot be decided solely on the basis of the results of the fitting procedure.

AB - The orientational correlations between molecules of liquid nitrogen are studied on the basis of a series expansion of the pair correlation function as a sum of spherical harmonics. The molecular pair correlation function is calculated using the reference interaction site model theory, and the reverse Monte Carlo (RMC) method is applied to derive a set of molecular configurations consistent with the results of the integral equation theory. The results of this new application of the RMC method are discussed in detail. The orientational correlation functions are in good agreement with the results of M. A. Howe (1990, Molec. Phys., 69, 161), who used experimental functions for the RMC fitting procedure. Examination of the uniqueness of the RMC method revealed that the physical reliability of the configurations produced by RMC modelling cannot be decided solely on the basis of the results of the fitting procedure.

UR - http://www.scopus.com/inward/record.url?scp=0037520860&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037520860&partnerID=8YFLogxK

U2 - 10.1080/00268979400101371

DO - 10.1080/00268979400101371

M3 - Article

AN - SCOPUS:0037520860

VL - 83

SP - 459

EP - 470

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 3

ER -