氨质子化团簇红外振动光谱研究

Research on IR Harmonic Vibration Spectra of Protonated Ammonia Clusters(NH3)nH+(n=1~8)

摘要:

运用Gaussian 03W计算程序,在B3LYP/6-31G(d)方法水平上得到了氨质子化团簇(NH3)nH+(n=1~8)的最稳定构型,并对其相应红外振动光谱进行了研究。通过对红外振动光谱中谱峰位置与振动模式之间的关系的分析,发现光谱中的最强峰均来自于NH4+核中N-H键的反对称伸缩振动(n=2除外)。

Abstract:

The IR harmonic vibration spectra of the most stable structures of protonated ammonia clusters (NH3)nH+(n=1~8)calculated with the Gaussian 03W suite of programs at the B3LYP/6-31G (d) level were studied in the same method. After the analysis to the relation between the position of the peaks and their corresponding vibrational modes of the IR harmonic vibrational spectra, it was found that the strongest peaks were all caused by the asymmetric stretching vibrations of N-H bonds in the NH4+ ion, except for n=2.