• Multiwfn forum

    Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn

    You are not logged in.

    #1 Multiwfn and wavefunction analysis Molecular Electrostatic Surface Potential 2024-12-15 09:23:08

    nikunjdu2024
    Replies: 1

    Dear Prof. Tian Lu,
    I have calculated molecular electrostatic surface potential (MESP) of a small molecule using MultiWFN software and I got  that the +ve electrostatic potential value has been listed in surface minima and then visualized in VMD that also validates as lie in  +ve surface region. I have some question regarding this

    1. Can surface minima have +ve electrostatic potential value ?
    2. Why this +ve electrostatic potential value not listed in surface maxima ?
    3. Can it be possible that the +ve electrostatic potential surface covers over the surface minima,which is  due to the lone pair of electrons?. Because the location of this +ve electrostatic surface minima  and the lone pair of electrons are exactly the same. But no minima has been observed due to lone pair.


    Please answer as soon as possible
    Thank You

    ESP.png

    Board footer

    Powered by FluxBB

    久久精品国产99久久香蕉