摘要
结合特殊点方案，利用自包容子程序，应用扩展休克尔理论到离子晶体．计算了NaCl晶体的电子结构，进行了理论分析，找出了NaCl晶体的能隙和价带宽度，定性解释了中性基态Na原子的低能ESD实验的结果．
Incorporating special points procedure and the selfcontained subroutine,the range of application of the extended Huckel theory is extended to ionic system. We calculated the electronic structure of the NaCl crystal and proceeded theorical analysis. The position of the valence levels and band gap are found to depend on such method. The calculating results compares well with experimental findings. We also qualitatively explained some experimental results from low energy ESD experiments for neutal gound state Na atom.
