Intra- and inter-molecular terms in the structure factor of liquids

Longelin S; Cavillon F; Idrissi A; Lecercq-Hugeux F; Damay P

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Intra- and inter-molecular terms in the structure factor of liquids

机译：液体结构因子中的分子内和分子间术语

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摘要

A methodology for the analysis of the structure factor of molecular liquids obtained by neutron scattering at large momentum transfers in terms of molecular structure and intermolecular interactions is reported. First, an accurate adjustment of the intramolecular term at large angles is obtained; the stability of the fit, the analysis of the covariance matrix and of the quality factor when varying the investigated q range are severe tests of a correct evaluation of the short-range rigid interactions. Subtracting the intramolecular contribution, it is then possible to reach the intermolecular term, giving access to smoother interactions remaining in the low q-range. Applications to the characterisation of libration in C2D6, H-bonding in N-methylformamide and to the analysis of urea-urea interactions in water are given. (C) 2004 Elsevier B.V. All rights reserved.

机译：报道了一种在分子结构和分子间相互作用方面分析通过大动量传递的中子散射获得的分子液体的结构因子的方法。首先，获得大角度内分子内项的精确调整;拟合的稳定性，协方差矩阵的分析以及改变所研究的q范围时的品质因数，都是对短程刚性相互作用进行正确评估的严格测试。减去分子内的作用，便有可能达到分子间条件，从而获得保持在较低q范围内的更平滑的相互作用。给出了在C2D6中的释放特征，N-甲基甲酰胺中的H键表征以及水中尿素与尿素相互作用分析的应用。（C）2004 Elsevier B.V.保留所有权利。

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《Physica, B. Condensed Matter》 |2004年第3期|共4页
作者
Longelin S; Cavillon F; Idrissi A; Lecercq-Hugeux F; Damay P;
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正文语种 eng
中图分类物理学;
关键词
neutron scattering; local structure; C2D6; N-methylformamide; urea; NEUTRON-SCATTERING; GEOMETRY;

机译：中子散射;局部结构;C2D6;N-甲基甲酰胺;脲;中子散射;几何;

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Intra- and inter-molecular terms in the structure factor of liquids

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