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Applied Physics 2020
普罗加比的量化计算研究
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Abstract:
本文应用密度泛函理论的B3LYP方法，在6-31+G(d,p)基组水平上对普罗加比分子进行了理论计算，得到了分子的稳定构型及其红外光谱。分析后发现，根据分子振动类型的不同可将红外光谱划分为(0~1000) cm？1、(1000~3000) cm？1和(3000~4000) cm？1三个区域，由于存在简并和无红外活性的现象致使红外谱中实际谱线的数目小于简正振动的数目。
The progabi is studied at the 6-31+G(d,p) basis set leve, using the B3LYP method of density functional theory, and the stable structure and its infra-red spectrum are gained. After researched, ac-cording to vibration modes, the infra-red spectrum of progabi mainly lies in three different regions: (0-1000) cm？1, (1000-3000) cm？1 and (3000-4000) cm？1. Because there are degeneration and non-infrared activity appearing in the spectrum, the practicable number of the spectral line is less than that of the normal modes.
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