Initial-state dependence of coupled electronic and nuclear fluxes in molecules
Initial-state dependence of coupled electronic and nuclear fluxes in molecules
复制标题
分子中耦合电子和核通量的初始状态依赖性
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
B. Paulus
中科院分区：
文献类型：
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作者：
A. Kenfack;Falko Marquardt;G. K. Paramonov;I. Barth;C. Lasser;B. Paulus
我们表明，耦合的电子和核通量的分子可以强烈地依赖于初始状态的准备。在两个不同的初始条件下，内部和外部转折点，我们观察到定性不同的振荡模式的核通量发展后30 fs的对齐D{sub 2}{sup +}分子的动力学。这对应于不同数量级的核色散的时间演化桥接。此外，有阿秒的时间间隔内，电子通量不适应核运动取决于初始状态。这些结果是从两种不同的方法来推断的数值通量模拟，这两者都是很好的协议。
We demonstrate that coupled electronic and nuclear fluxes in molecules can strongly depend on the initial state preparation. Starting the dynamics of an aligned D{sub 2}{sup +} molecule at two different initial conditions, the inner and the outer turning points, we observe qualitatively different oscillation patterns of the nuclear fluxes developing after 30 fs. This corresponds to different orders of magnitude bridged by the time evolution of the nuclear dispersion. Moreover, there are attosecond time intervals within which the electronic fluxes do not adapt to the nuclei motion depending on the initial state. These results are inferred from two different approaches for the numerical flux simulation, which are both in good agreement.