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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure, Reactivity, and Fragmentation of Small Multi-Charged Methane Clusters
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Structure, Reactivity, and Fragmentation of Small Multi-Charged Methane Clusters

机译：小型多电荷甲烷团簇的结构，反应性和碎片化

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Small methane clusters (CH4)(n) are irradiated using intense femtosecond laser excitation at 624 nm. The ionized species and those resulting from their fragmentation are detected via time-of-flight mass spectrometry (TOF MS). We find evidence of bound, multiply charged methane molecules and clusters resulting from Coulomb explosion upon exposure to highly energetic, ultrafast radiation. The assignment of the mass spectra is done after first-principles calculations (at the (R)MP2/aug-cc-pVXZ (X = D,T) level) on the charged (CH4)(n)(q+) clusters (n = 1-4, q = 1-4). We also considered the cluster stabilities and fragments that may result from intracluster molecular reactivity. Complex intracluster ion-molecule reactions induced by photoionization are expected to occur. Interestingly, we show that multi charged small methane clusters undergo intracluster reactions and fragmentations which are different from those observed for isolated methane ions or for large ionized methane clusters.
机译：使用624 nm的强飞秒激光激发来辐照小型甲烷簇（CH4）（n）。通过飞行时间质谱（TOF MS）检测离子化的物种及其碎片化产生的物种。我们发现，暴露于高能超快辐射下，库仑爆炸产生的束缚，带多个电荷的甲烷分子和簇的证据。质谱的分配是在电荷（CH4）（n）（q +）簇（n = 1-4，q = 1-4）。我们还考虑了群集内部分子反应性可能导致的群集稳定性和片段。预计会发生由光电离引起的复杂的簇内离子分子反应。有趣的是，我们表明，带多个电荷的小型甲烷簇会经历簇内反应和碎片化，这与孤立的甲烷离子或大型电离甲烷簇所观察到的不同。

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