QVibeplot: A Program To Visualize Molecular Vibrations in Two Dimensions
QVibeplot: A Program To Visualize Molecular Vibrations in Two Dimensions
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DOI：
10.1021/ed300554z
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发表时间：
2013-07-01
影响因子：
3
通讯作者：
Laurin, Mathias
中科院分区：
文献类型：
--
作者：
Laurin, Mathias
QVibeplot是一个软件程序，可以自动生成分子振动的二维可视化。这些表示法显示了振动时键长、键角和键扭的变化。这与实验主义者对分子振动的理解是一致的，这种理解区分了拉伸和变形模式。二维性是通过基于分子的骨架式的表示来实现的。该程序还显示频谱和频率列表。相位和振幅也显示出来，提供了分子振动的全面可视化。该软件作为免费和开源软件在线提供。
QVibeplot is a software program that automatically generates two-dimensional visualizations of molecular vibrations. The representations show the changes of bond lengths, angles, and torsions occurring upon a vibration. This is consistent with the experimentalist's understanding of molecular vibrations that makes a distinction between stretching and deformation modes. Two-dimensionality is achieved by basing the representation on a skeletal formula of the molecule. The program also displays the spectrum and the list of frequencies. The phase and amplitude are indicated as well, providing a comprehensive visualization of molecular vibrations. The software is available online as a free and open-source software.