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源自多面体弦长分布的多面体相关函数的代数近似。

Algebraic approximations of a polyhedron correlation function stemming from its chord-length distribution.

作者信息

Ciccariello Salvino

机构信息

Dipartimento di Fisica G. Galilei, Università di Padova, Via Marzolo 8, I-35131 Padova, Italy.

出版信息

Acta Crystallogr A Found Adv. 2021 Jan 1;77(Pt 1):75-80. doi: 10.1107/S2053273320014229. Epub 2021 Jan 5.

DOI:10.1107/S2053273320014229
PMID:33399133
Abstract

An algebraic approximation, of order K, of a polyhedron correlation function (CF) can be obtained from γ''(r), its chord-length distribution (CLD), considering first, within the subinterval [D, D] of the full range of distances, a polynomial in the two variables (r - D) and (D - r) such that its expansions around r = D and r = D simultaneously coincide with the left and right expansions of γ''(r) around D and D up to the terms O(r - D) and O(D - r), respectively. Then, for each i, one integrates twice the polynomial and determines the integration constants matching the resulting integrals at the common end-points. The 3D Fourier transform of the resulting algebraic CF approximation correctly reproduces, at large q's, the asymptotic behaviour of the exact form factor up to the term O[q]. For illustration, the procedure is applied to the cube, the tetrahedron and the octahedron.

摘要

通过考虑弦长分布(CLD)γ''(r),可以得到多面体关联函数(CF)的K阶代数近似。首先,在整个距离范围内的子区间[D, D]内,考虑一个关于两个变量(r - D)和(D - r)的多项式,使得它在r = D和r = D附近的展开分别与γ''(r)在D和D附近的左、右展开在O(r - D)和O(D - r)项上同时重合。然后,对于每个i,对该多项式进行两次积分,并确定在公共端点处使所得积分匹配的积分常数。所得代数CF近似的三维傅里叶变换在大q值时能正确地再现精确形状因子的渐近行为,直至O[q]项。为了说明,该过程应用于立方体、四面体和八面体。

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