CALCULATION OF THE MODEL LI CHAIN WITH ANTISYMMETRIC IMPURITY H BY ab initio MO METHOD
Yao Xinmin Li Xiaochun Wu Dingguo Zhang Shaopeng (Department of Physics,Wuhan University)
This paper first illustrates that some of biological macromolecules are polymer They are similar to crystal in cyclicity structure.The paper also introduces that the contain impurity and the method how to calculate them. Because of the limitation of Computer memory,it is diflicult to calculate the biological macromolecule directly.The simulated model Li chain and the Li chain with H impurity has been used. Second,the HFR equation,mulliken population and base set which used is calculation are simply introduced.The results calculated and discussion are given in the paper.The analysis shows that the semiconductor of protein may be depend on energy level of impurity.