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首页> 外文期刊>The Journal of Chemical Physics >Short-time charge motion in He-n(+) clusters
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Short-time charge motion in He-n(+) clusters

机译：He-n（+）团簇中的短时电荷运动

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The mechanism of short-time charge delocalization in He-n(+) clusters, n = 3, 14, 40, and 112, is studied using time-dependent wave packets for the electronic states for fixed nuclear positions chosen randomly from quantum Monte Carlo distributions for the neutral clusters. A DIM (diatomics-in-molecules) potential is used to calculate electronic eigenvalues and eigenvectors for the positively charged clusters, and a coherent superposition of states is created to initially localize the charge on a single atom. The charge distribution as a function of time is then calculated by propagating the initial wave function for 200 fs, during which little nuclear motion will occur. The charge motion is separated into three categories. For initial ionization of relatively isolated atoms in the cluster, the charge is only weakly coupled to other atoms, and there is little charge motion in 200 fs. For initial positions at which two or three atoms are coupled, but isolated from the rest of the cluster, the charge resonates among these atoms. For initial ionization positions at which more than three atoms are coupled, the charge can effectively delocalize over that part of the cluster. For the first two types of positions, which tend to occur near the surface of the cluster, He-2(+) is likely to form and the cluster will fragment before significant charge migration can occur. Charge delocalization tends to occur for initial ionization at the third type of location in the core of the cluster. For the initial positions that lead to charge delocalization, the distance and direction of the delocalization was characterized (C) 1998 American Institute of Physics. [S0021-9606(98)00848-4]. [References: 28]
机译：利用时间依赖性波包研究了从量子蒙特卡洛中随机选择的固定核位置的电子状态，研究了He-n（+）团簇n = 3、14、40和112中的短时电荷离域机制。中性集群的分布。 DIM（分子中的双原子分子）电势用于计算带正电团簇的电子特征值和特征向量，并创建状态的相干叠加以将电荷最初定位在单个原子上。然后，通过将初始波函数传播200 fs来计算电荷分布随时间的变化，在此期间几乎不会发生核运动。电荷运动分为三类。对于簇中相对孤立的原子的初始电离，电荷仅弱耦合到其他原子，并且在200 fs内几乎没有电荷运动。对于两个或三个原子耦合但与其余原子团隔离的初始位置，电荷在这些原子之间共振。对于耦合三个以上原子的初始电离位置，电荷可以有效地在团簇的那部分上离域。对于前两种类型的位置（倾向于出现在簇的表面附近），可能会形成He-2（+），并且簇会在发生大量电荷迁移之前破碎。对于初始电离，倾向于在簇中心的第三种类型的位置发生电荷离域。对于导致电荷离域的初始位置，对离域的距离和方向进行了表征（C）1998美国物理研究所。 [S0021-9606（98）00848-4]。 [参考：28]

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