ab initio quantum chemistry 量子化学从头
ab initio quantum calculations 从头量子化学计算
ab initio quantum-chemical method 量子化学从头算
ab initio quantum chemical methods 从头算量子化学方法
ab initio quantum-chemical calculation 量子化学从头算
quantum chemistry ab initio calculation 量子化学从头计算
quantum ab initio calculation 量子化学从头算
quantum chemical ab initio 量子化学从头计算
quantum chemical ab initio method 量子化学从头计算方法
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。
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。
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。
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