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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Strong-field ionization and coulomb explosion of chlorine weakly bound to small water clusters
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Strong-field ionization and coulomb explosion of chlorine weakly bound to small water clusters

机译：氯的强场电离和库仑爆炸弱结合到小的水团

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摘要

Clusters exhibit an enhancement in ionization rates under intense, ultrafast laser pulses compared to their molecular/atomic counterparts. Studies of ionization enhancement of weakly bound molecules to clusters have not been previously characterized and quantified. We demonstrate that weakly bound ClO to (H _2O)n (n = 1-12) clusters and weakly bound HCl to (H _2O)n (n = 1-12) clusters produce high atomic charge states of chlorine via Coulomb explosion. Density functional theory (DFT) was used to qualitatively compare the interaction energy of ClO with respect to the number of water molecules as well as HCl with respect to the number of water molecules. The chlorine ion signal intensity for each atomic charge state was observed to be dependent on the molecule- cluster bond strength. The observed ionization enhancement was quantified using semiclassical tunneling theory, and it was found that the Cl _3+-5+ and O _2+ charge states are enhanced in ionization. Possible mechanisms of ionization enhancement are explored for weakly bound chlorine species.
机译：与它们的分子/原子对应物相比，团簇在强的，超快的激光脉冲下显示出更高的电离速率。弱结合的分子团簇的电离增强研究尚未进行表征和量化。我们证明弱结合ClO到（H _2O）n（n = 1-12）簇和弱结合HCl到（H _2O）n（n = 1-12）簇通过库仑爆炸产生氯的高原子电荷态。使用密度泛函理论（DFT）定性地比较了ClO与水分子数量的相互作用能以及HCl与水分子数量的关系。观察到每个原子电荷状态的氯离子信号强度取决于分子-簇键强度。使用半经典隧穿理论对观察到的电离增强进行定量，发现在电离中Cl _3 + -5 +和O _2 +电荷态得到增强。探索了弱结合氯物种的电离增强的可能机制。

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