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adf:nics [2020/11/18 23:46] – [保存该文件后,运行该文件] liu.jun | adf:nics [2020/11/19 10:30] (当前版本) – 移除 liu.jun | ||
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- | ====== 如何计算Nucleus Independent Chemical Shifts====== | ||
- | =====参数设置 ===== | ||
- | 将[[adf: | ||
- | {{ adf: | ||
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- | 在希望计算NICS的位置上,添加Ghost原子,也即元素周期表中右下角的Xx原子 | ||
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- | {{ adf: | ||
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- | 在Properties—NMR菜单中将Ghost原子Xx选中,点击下图所示的“+”: | ||
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- | {{ adf: | ||
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- | 取消对称性: | ||
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- | {{ adf: | ||
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- | =====保存该文件后,运行该文件===== | ||
- | 参考:[[adf: | ||
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- | 3,结果查看: | ||
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- | 在生成的logfile文件末尾我们可以看到我们需要计算的这个点的NMR屏蔽量(即Gh(1)): | ||
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- | </ | ||
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- | 在out文件的末尾也可以看到类似更详细的内容,包括顺磁、逆磁、总和: | ||
- | < | ||
- | **** G H O S T : Gh(1) | ||
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- | === PARAMAGNETIC ISOTROPIC NMR SHIELDINGS (ppm) | ||
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- | ------------------------------------------ | ||
- | total paramagnetic = | ||
- | ------------------------------------------ | ||
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- | === DIAMAGNETIC ISOTROPIC NMR SHIELDINGS (ppm) | ||
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- | diamagnetic valence = 2.596 | ||
- | ------------------------------------------ | ||
- | total diamagnetic = 2.596 | ||
- | ------------------------------------------ | ||
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- | === TOTAL ISOTROPIC NMR SHIELDING (ppm) | ||
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- | ------------------------------------------ | ||
- | total isotropic shielding = 0.840 | ||
- | ------------------------------------------ | ||
- | </ | ||
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- | =====NICS===== | ||
- | Ghost可以被看作是一个中子,因此该点的NICS的值为该点的屏蔽张量中的各向同性值(也就是logfile中该点的NMR Shielding值)乘以-1。 | ||
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- | AMS提供**免费试用**(一般为一个月),试用申请方式参考:[[adf: |