Exploration of the potential acting on an electron within diatomic molecules  

作　　者：ZHAO Dongxia GONG Lidong YANG Zhongzhi 

机构地区：[1]Department of Chemistry,Liaoning Normal University,Dalian 160029.China [2]State Key Lab of Computational Chemistry,Jilin University,Changchun 130023,China

出　　处：《Chinese Science Bulletin》2002年第8期635-640,共6页

基　　金：This work was supported by the National Natural Science Foundation of China (Grant No. 20073018).

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.

关 键 词：DIATOMIC MOLECULE POTENTIAL ACTING on AN ELECTRON three-dimensional graph chemical bonding. 

分 类 号：O641[理学—物理化学]