| 氨质子化团簇红外振动光谱研究 |
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| 引用本文： | 苏学军,刘存海,张勇.氨质子化团簇红外振动光谱研究[J].海军航空工程学院学报,2008,23(4):461-464. |
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| 作者姓名： | 苏学军 刘存海 张勇 |
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| 作者单位： | 海军航空工程学院,基础实验部,山东,烟台,264001 |
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| 摘 要： | 运用Gaussian03W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）。
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| 关 键 词： | 氨质子化团簇 密度泛函 红外振动光谱 |
Research on IR Harmonic Vibration Spectra of Protonated Ammonia Clusters(NH3)nH+(n=1~8) |
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| SU Xue-jun,LIU Cun-hai and ZHANG Yong.Research on IR Harmonic Vibration Spectra of Protonated Ammonia Clusters(NH3)nH+(n=1~8)[J].Journal of Naval Aeronautical Engineering Institute,2008,23(4):461-464. |
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| Authors: | SU Xue-jun LIU Cun-hai and ZHANG Yong |
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| Institution: | SU Xue-jun,LIU Cun-hai,ZHANG Yong (Department of Basic Experimental,NAAU,Yantai Sh,ong 264001,China) |
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| 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... |
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| Keywords: | prorogated ammonia clusters density function IR harmonic vibrational spectra |
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