Photo-induced strengthening of weak bonding in noble gas dimers
Photo-induced strengthening of weak bonding in noble gas dimers
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DOI：
10.1063/1.4875108
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发表时间：
2014-05
影响因子：
4
通讯作者：
Y. Miyamoto;T. Miyazaki;Á. Rubio;Hong Zhang
中科院分区：
文献类型：
--
作者：
Y. Miyamoto;T. Miyazaki;Á. Rubio;Hong Zhang
我们通过广泛的第一性原理含时密度泛函计算表明，具有恒定空间强度的光可以增强封闭壳层原子之间的吸引性货车德瓦耳斯相互作用。我们将氦二聚体的这种普遍现象作为复杂的货车德瓦耳斯相互作用的典型例子进行了说明，并表明当被频率接近氦原子1 s → 2 p跃迁的光激发时，产生了大于7 pN的吸引力。这种力增益表现为在光场下较大的He-He收缩加速度。He原子的协同动力学运动和电荷诱导偶极的极性转换共同导致了二聚体的收缩。这些研究结果是相关的弱键合的分子物种，无论是在气相中或在溶液中的光诱导控制。
We demonstrate through extensive first-principles time-dependent density functional calculations that attractive van der Waals interaction between closed-shell atoms can be enhanced by light with constant spatial intensity. We illustrate this general phenomenon for a He dimer as a prototypical case of complex van der Waals interactions and show that when excited by light with a frequency close to the 1s → 2p He-atomic transition, an attractive force larger than 7 pN is produced. This force gain is manifested as a larger acceleration of He-He contraction under an optical field. The concerted dynamical motions of the He atoms together with polarity switching of the charge-induced dipole cause the contraction of the dimer. These findings are relevant for the photo-induced control of weakly bonded molecular species, either in gas phase or in solution.