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兔子lizzy金虫 (小有名气)
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[求助]
如何计算静电势ESP以及作图
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这是论文原文 ，原图见附件。。。。没做过静电势ESP，请问如何用高斯算，再用什么软件作图？ 3.3. Electronic Static Potential. The high oxidation potential of sulfone molecules indicates great difficulty in removing an electron from the molecules containing a highly polar sulfone group. Electronic static potential (ESP) is commonly utilized to display the polarity and stability of molecules. ESP mapped on the isosurface (0.001 au) of electronic density of EMES (as a representative of the ether-functionalized sulfone solvent) was plotted in Figure 10. The very negative electrostatic potential on the sulfone oxygen (43.5 kcal/mol) and two strong positive electrostatic potential areas along the extension of the oxygen sulfur covalent bonds (31.2 kcal/mol) lead to a large polarity, which can be explained by the concept of σ-hole. The large polarity of the sulfone group also helps dissolve the Li salt and the high cathodic stability.  ESP.jpg |
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