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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (9): 1107-1111. 上一篇    下一篇

研究论文

THF/H~2O二元团簇中“幻数”现象研究

石土金;王栩;杨达林;朱起鹤;盛六四;武国华;张允武   

  1. 中国科学院化学研究所分子科学中心;中国科学院分子反应动力学国家重点实验 室;中国科学技术大学国家同步辐射实验室
  • 发布日期:2000-09-15

Study of the magic numbers for THF/H~2O binary clusters

Shi Tujin;Wang Xu;Yang Dalin;Zhu Qihe;Sheng Liusi;Wu Guohua;Zhang Yunwu   

  • Published:2000-09-15

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利用分子束、同步辐射光源和飞行时间质谱研究了HF/H~2O二元团簇体系，观察到了一系列组成为(THF)~n·(H~2O)~mH^+(n=2～5,m=0～n-1)离子峰，其中(THF)~n(H~2O)~n~-~2H^+(n=2～5)离子峰强为“幻数”峰。运用从头算(abinitio)分子轨道法，在HF/3-21G基组水平上对(THF)~n(H~2O)~n~-~2H^+(n=2～4)团簇几何构型进行了优化，计算结果表明团簇离子(THF)~n(H~2O)~n~-~2H^+具有较大的稳定性，解释了实验中观察到的“幻数”现象。

关键词: 四氢呋喃, 从头计算法, 分子轨道理论, 同步辐射, 飞行时间质谱法

The THF/H~2O binary clusters have been studied by the molecular beam, the VUV from synchrotron radiation and the TOF mass spectrometry technique. The (THF)~n(H~2O)~mH^+(n=2～5, m=0～n-1) cluster ions were observed in the mass spectroscopy. It was noticed that the (THF)~n (H~2O)~n~-~2H^+(n=2～5) cluster ions had larger intensity than the others and were regarded as "magic number" ions. By using ab initio MO method at HF/3-21G basis set level, the structures of (THF)~n(H~2O) ~n~-~2H^+(n=2～4) cluster ions have been optimized. The theoretical calculations help to explain the "magic number" appearance in the experiment and are in agreement with the experimental results.

Key words: TETRAHYDROFURAN, AB INITIO CALCULATION, MOLECULAR ORBITAL THEORY, SYNCHRONOUS RADIATION, TIME-OFF FLIGHT MASS SPECTROMETRY

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