The electronic structure of a quaternary alloy has been investigated using EHT band calculation method.
用EHT紧束缚能带计算方法，研究了四元合金的电子结构。
Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation.
采用PSHONDO- SCF全电子从头计算程序，对丙二烯分子的两种不同对称性构型的电子结构进行计算。
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.
对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
The electronic structure of a quaternary alloy has been investigated using EHT band calculation method.
用紧束缚能带计算方法(EHT)研究了标题多元合金的能带及电子结构。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
Based on the Theory of Microscopic Non-uniformity, the calculation model of electron structures of G3 alloy and the electronic structure model of H-alloy systems are established in this essay.
在微观不均匀性理论基础上，建立了G 3合金价电子结构的计算模型、氢-合金系统价电子结构模型。
This experimental finding is in good agreement with the result of calculation of electronic structure. The evidence strongly supports the model of quantum confinement effect.
这一发现恰与理论计算结果一致，从实验上支持了多孔硅的量子限域模型。
The electronic structure and chemical bonding of Sm(Ind)3 have been studied by INDO calculation.
采用INDO方法研究了三茚基钐的电子结构和化学键。
The electronic structure and chemical bonding of Sm(Ind)3 have been studied by INDO calculation.
采用INDO方法研究了三茚基钐的电子结构和化学键。
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