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兔子lizzy

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[求助] 如何计算静电势ESP以及作图

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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1楼2013-01-11 11:24:57

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引用回帖:

5楼: Originally posted by mu00mu8 at 2013-01-13 23:08:18
使用Gaussian完成计算，保存*.chk文件；
用GaussView打开*.chk，从Results中选Surfaces，打开Surfaces and Cubes对话框，选取Cube Actions中的New Cube，从Kind中选取Total Density，然后点OK。选取Surface Action ...

请问算ESP有什么用途呀？