摘要
The potential acting on an electron within a molecule (PAEM) is formulated, and then calculated using the ab initio MELD program plus a separate calculation program in the RHF molecular orbital theory, finally the three-dimensional graphs of the potentials have been drawn. We have systematically investigated this kind of the potentials for a series of the diatomic molecules, such as HF, HCl, HBr, LiF, LiCl, and so on. The three-dimensional graph can clearly display the variation of the potential felt by an electron within a molecule and get a deeper understanding of the electronic motion and chemical bonding within a molecule.
The potential acting on an electron within a molecule (PAEM) is formulated, and then calculated using the ab initio MELD program plus a separate calculation program in the RHF molecular orbital theory, finally the three-dimensional graphs of the potentials have been drawn. We have systematically investigated this kind of the potentials for a series of the diatomic molecules, such as HF, HCl, HBr, LiF, LiCl, and so on. The three-dimensional graph can clearly display the variation of the potential felt by an electron within a molecule and get a deeper understanding of the electronic motion and chemical bonding within a molecule.
基金
This work was supported by the National Natural Science Foundation of China (Grant No. 20073018).
