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Orientational correlations in the liquid halogens

 

作者: M.A. Howe,  

 

期刊: Molecular Physics  (Taylor Available online 1990)
卷期: Volume 69, issue 1  

页码: 161-174

 

ISSN:0026-8976

 

年代: 1990

 

DOI:10.1080/00268979000100111

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

This paper describes the extension of the recently developed Reverse Monte Carlo technique to the problem of molecular liquids. The technique has been applied to available neutron and X-ray diffraction data on the liquid halogens and on liquid nitrogen. The molecular centres structure factors and pair correlation functions have been calculated and the molecular correlation functiong(r, θ1, θ2, φ) has been expanded as a sum of spherical harmonics. The results show that orientational correlations are largely confined to the nearest neighbour coordination shell. Although these correlations are partly due to geometric factors there is also an increased tendency for the molecules in the heavier halogens to be aligned end to end.

 

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