用从头算MO法对含非对称H杂质Li链的计算

CALCULATION OF THE MODEL LI CHAIN WITH ANTISYMMETRIC IMPURITY H BY ab initio MO METHOD

生物大分子除脂肪外都是聚合物,它们和晶体类似,具有周期性结构。由于直接计算生物大分子,目前还受计算机容量限制,因而我们采用含 H 杂质的 Li 链模型进行模拟计算。在计算中用到 Hartree-Fock-Roothaan 方程,mulliken 集居数和基函数系。从计算结果看出蛋白质的半导性可能与杂质能级有关。

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.