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。
Aim To validate spectrum analysis of oxalyl fluoride neutral molecule (FCO) 2 and study vibrational mode of the two configuration.
目的为了验证草酰氟中性分子(FCO) 2光谱分析的结果和进一步研究2种构像的振动模式。
The vibrational modes and spectrum are very different if the free boundary condition is adopted, and the spectrum is divided into low, medium and high frequency branches.
若采用自由边界条件，则模花样和振动频谱完全不同，这时只能分为低频支、中频支和高频支。
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