苯分子电子局域波函数的构造

Construction of Electronic Local Wave Function for Benzene

利用格点原子波函数的线性组合来构造苯分子π电子的局域波函数,在此基础上研究了苯分子的电子能谱,并与紧束缚结果进行了比较.

In this paper, local wave function of the electrons for benzene is constructed by employing a linear combination of lattice - atom wave functions. And using the local wave function, we study the electronic energy spectrum of benzene. The results show this method is better than the tight - binding approximation method.