衍射测量和平衡参数

V. A. Sipachev
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引用次数: 7

摘要

结构研究在很大程度上没有考虑到振动效应,或者没有正确地考虑到它们。本文用一阶摄动理论对该问题进行了分析。结果表明,振动效应会在衍射测量结果中引入0.02 A或更大的误差(有时高达0.1-0.2 A)。描述了计算平均旋转常数、均方振动振幅、核间距离的振动修正和不对称参数的方法。讨论了与低频运动有关的问题,包括在低激励水平下转化为自由旋转的扭转运动。所描述的算法在作者提供的程序中实现(免费)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Diffraction Measurements and Equilibrium Parameters
Structural studies are largely performed without taking into account vibrational effects or with incorrectly taking them into account. The paper presents a first-order perturbation theory analysis of the problem. It is shown that vibrational effects introduce errors on the order of 0.02 A or larger (sometimes, up to 0.1-0.2 A) into the results of diffraction measurements. Methods for calculating the mean rotational constants, mean-square vibrational amplitudes, vibrational corrections to internuclear distances, and asymmetry parameters are described. Problems related to low-frequency motions, including torsional motions that transform into free rotation at low excitation levels, are discussed. The algorithms described are implemented in the program available from the author (free).
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