The mechanism of pyrogallic acid depressing sulphide minerals has been discussed by means of HMO calculation, interaction energy and energy band structure.
通过量子化学计算、亲固能计算以及能带结构分析等方法探讨了焦性没食子酸对硫化矿物的抑制机理。
The preparation, purification, structural simulation, energy band calculation and electron-emission calculation of carbon nanotubes are studied principally in this paper.
本文主要研究了碳纳米管的制备、纯化、结构的模拟以及能带和场发射计算问题。
On this basis the self-consistent energy band calculation and the empirically adjusted method are discussed, thus a general picture for the zone-variational method is shown.
在此基础上又讨论了自洽能带计算和经验调整能带计算方法，从而给出了分区变分法的一个完整的概貌。
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