Theoretical Study on the Potential Felt by a Single Electron within a Molecule

Abstract

Abstract: 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 MELDprogram 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.

Key words: Molecule, Single electron potential, Three dimensional graph, Chemical bonding

CLC Number:

O641

TrendMD:

ZHAO Dong-Xia, GONG Li-Dong, YANG Zhong-Zhi . Theoretical Study on the Potential Felt by a Single Electron within a Molecule[J]. Chem. J. Chinese Universities, 2001, 22(11): 1893.

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Theoretical Study on the Potential Felt by a Single Electron within a Molecule

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