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首页> 外文期刊>The Journal of Chemical Physics >Theoretical simulations on photoexcitation dynamics of the silver atom embedded in helium clusters
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Theoretical simulations on photoexcitation dynamics of the silver atom embedded in helium clusters

机译：氦团簇中嵌入的银原子的光激发动力学的理论模拟

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Quantum molecular dynamics simulations have been performed to study the photoexcitation Ag(5p ~2P_J)<--Ag(5s ~2S_1/2) in size-selected helium clusters considering electronically nonadiabatic transitions. We employed the hybrid method in which the electronic degree of freedom of Ag(~2P) was treated quantum mechanically while the motions of helium atoms were described by the semiclassical path integral centroid molecular dynamics method in order to take the quantum fluctuation effect into account. It has been found that the dynamics after photoexcitation is dominantly nonadiabatic in all cluster sizes studied, and that nonadiabatic transitions are enhanced by quantum fluctuation of helium motions. Most of the photoexcited AgHe_n clusters decompose into an isolated Ag atom and free helium atoms within several picoseconds. However, Ag*He_n(n=1-5) exciplex formation was also found to occur for all helium cluster sizes studied, although this process is found to be minor.
机译：考虑到电子非绝热跃迁，已经进行了量子分子动力学模拟以研究在尺寸选择的氦簇中的光激发Ag（5p〜2P_J）<-Ag（5s〜2S_1 / 2）。我们采用了混合方法，其中机械地处理了Ag（〜2P）的电子自由度，同时通过半经典路径积分质心分子动力学方法描述了氦原子的运动，从而考虑了量子涨落效应。已经发现，在所有研究的簇尺寸中，光激发后的动力学主要是非绝热的，并且氦运动的量子涨落增强了非绝热跃迁。大多数受光激发的AgHe_n团簇在几皮秒内分解为孤立的Ag原子和自由氦原子。然而，虽然发现该过程很小，但也发现在所有研究的氦簇尺寸中都发生了Ag * He_n（n = 1-5）激基复合物的形成。

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