The potential felt by a single electron within a molecule represents the total interaction energy of this electron with all nuclei and the rest electrons in the molecule and is an important quantity. It is formulated ...
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The potential felt by a single electron within a molecule represents the total interaction energy of this electron with all nuclei and the rest electrons in the molecule and is an important quantity. It is formulated and then calculated by using the ab initio MELD program plus a separate calculation program. We have systematically investigated and discussed this kind of potentials for a series of molecules. In terms of the three dimensional graph, the variation of the potential acting on the single electron within a molecule has clearly and visually been shown, and hence the electronic movement and the chemical bonding can be deeply understood.
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