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- | ====== 如何计算分子的频率、红外、零点能、转动能级、转动惯量、热力学性质====== | ||
- | 1,[[adf: | ||
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- | 2,导入优化好的坐标到ADFinput中,并设置参数如下图 | ||
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- | 关于热力学性质的计算参数如下:第一个参数为压强,第二、三个参数是关心的温度范围,例如这里希望关心298.15K、299.15K……398.15K总共101个温度的热力学性质,因此设置参数如下: | ||
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- | 3,保存、运行 | ||
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- | 4,结果查看 | ||
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- | 在该任何相关的任何窗口,或在ADFjobs中选中该任务之后,点击ADF LOGO > Spectra,即显示振动频率: | ||
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- | 如果有虚频,则虚频的峰为负数,此例中没有虚频。点击峰的位置,或者下方列表中计算得到的三个峰的三行,则显示该峰对应的振动模式的振动动画。 | ||
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- | 点击SCM > Output > Other Properties > Zero-Point Energy可以看到零点能。 | ||
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- | 在ADF logo > Output >Other properties > Intensities Collected,可以看到文本形式的输出内容,包括强度和热力学信息: | ||
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- | Nr. of T-steps: | ||
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- | The rotational contribution to the molecular entropy includes | ||
- | a term, dependent on the symmetry number sigma. The results | ||
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- | the point group symmetry of the input geometry (C(2V)). | ||
- | If this is not the correct symmetry, try symmetrizing the molecule before | ||
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- | of the Cartesian axes). | ||
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- | the vibrational sums. Their contributions, | ||
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- | Internal Energy (Kcal/ | ||
- | Constant Volume Heat Capacity (cal/ | ||
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- | Summary of energy terms | ||
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- | -------------------- | ||
- | Bond Energy: | ||
- | Internal Energy: | ||
- | pV/n = RT: | ||
- | Enthalpy H: | ||
- | -T*S: | ||
- | Gibbs free energy: | ||
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- | Internal Energy (Kcal/ | ||
- | Constant Volume Heat Capacity (cal/ | ||
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- | Summary of energy terms | ||
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- | -------------------- | ||
- | Bond Energy: | ||
- | Internal Energy: | ||
- | pV/n = RT: | ||
- | Enthalpy H: | ||
- | -T*S: | ||
- | Gibbs free energy: | ||
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- | ………… | ||
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- | ………… | ||
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- | Internal Energy (Kcal/ | ||
- | Constant Volume Heat Capacity (cal/ | ||
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- | Summary of energy terms | ||
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- | -------------------- | ||
- | Bond Energy: | ||
- | Internal Energy: | ||
- | pV/n = RT: | ||
- | Enthalpy H: | ||
- | -T*S: | ||
- | Gibbs free energy: | ||
- | </ | ||
- | 其中, | ||
- | * Moments of Inertia,转动惯量I。转动能级E< | ||
- | * Transl,Rotat,Vibrat,Total三项列出了各个温度时,熵、内能、热容的平移、转动、振动分量与总和。 | ||
- | * Summary of energy terms,列出了内能、焓、Gibbs自由能等信息。 |