利用b31yp/6-31G(d)和b31yp/6-31++G(d)的方法对TATP和TATP+的结构和红外振动光谱的特点进行了研究,并确定了分子的电离能.研究发现根据分子振动类型的不同,TATP的红外振动光谱主要分布在六个不同区域,且光谱中出现了简并和无红外活性的现象.与TATP分子的红外振动光谱相比,TATP+的红外振动光谱在相同区域中谱线的数目和强度都有了较大的不同.此外,TATP+光谱中最强峰和次强峰的位置与TATP分子相比出现了明显的红移现象.%The structures and infra-red spectrum are studied in the method of b31yp/6-31G( d) and b31yp/ 6-31++G(d) , and the ionization energy of TATP is calculated. After researched, the result shows that the infrared spectrum of TATP mainly lie in six different regions, according to vibration modes, and the phenomenon of degeneration and non-infrared activity appear in the spectrum. Compared to the spectrum of TATP, the number and intensity of the spectral line of TATP + are different in the same regions. Besides, there is obvious red shift in the ionic spectrum, compared with the positions of the strongest and stronger peaks in the neutral molecule spectrum.
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