晶体中范德华相互作用和氢键的计算

IF 50.5 1区综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES

Nature Pub Date : 1969-04-26 DOI:10.1038/222339a0

EDOARDO GIGLIO

引用次数: 90

摘要

二甲基乙二醛肟原子在晶体结构中的坐标可以通过定位势能的最小值来预测，而势能的最小值取决于三个旋转自由度。分子中的标准键距和键角已经确定，空间群对称性也已假定为已知。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Calculation of Van der Waals Interactions and Hydrogen Bonding in Crystals

The coordinates of the dimethylglyoxime atoms in the crystal structure may be predicted by locating the deepest minimum of the potential energy which depends on three rotational degrees of freedom. Standard bond distances and bond angles have been assigned to the molecule and the space group symmetries have been assumed known.

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来源期刊

Nature 综合性期刊-综合性期刊

CiteScore

90.00

自引率

1.20%

发文量

3652

审稿时长

3 months

期刊介绍： Nature is a prestigious international journal that publishes peer-reviewed research in various scientific and technological fields. The selection of articles is based on criteria such as originality, importance, interdisciplinary relevance, timeliness, accessibility, elegance, and surprising conclusions. In addition to showcasing significant scientific advances, Nature delivers rapid, authoritative, insightful news, and interpretation of current and upcoming trends impacting science, scientists, and the broader public. The journal serves a dual purpose: firstly, to promptly share noteworthy scientific advances and foster discussions among scientists, and secondly, to ensure the swift dissemination of scientific results globally, emphasizing their significance for knowledge, culture, and daily life.