The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
The results show that in ab initio method the choice of pseudopotential has great influence, and different basis function leads to different lattice constant in si material.
计算结果表明，在第一性原理计算方法中，赝势的选用和基函数的确定对计算结果起很大影响，不同的基函数对应不同的硅单晶的晶格常数。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The ab initio method, which is theoretically accurate, is applied to calculate the energy band structure of diamond. The results obtained is in good agreement with the experimental values.
本文利用理论上严格的从头算方法计算了金刚石的能带，得到了与实验基本一致的结果。
Using ab initio method, the minimum energy conformations and netcharge distribution have been studied for H_2CN radical isomers formed by addition ofa H atom (or an electron) to HCN (or HNC) molecule.
用量子化学从头计算法研究了HCN、HNC分子与H原子和电子加成生成的H_2CN自由基异构体的最低总能量构象和净电荷分布。
Using ab initio method, the minimum energy conformations and netcharge distribution have been studied for H_2CN radical isomers formed by addition ofa H atom (or an electron) to HCN (or HNC) molecule.
用量子化学从头计算法研究了HCN、HNC分子与H原子和电子加成生成的H_2CN自由基异构体的最低总能量构象和净电荷分布。
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