A sodium atom in a large water cluster: electron delocalization and infrared spectra.
A sodium atom in a large water cluster: electron delocalization and infrared spectra.
复制标题
大水簇中的钠原子：电子离域和红外光谱。
DOI：
10.1063/1.2902970
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
P. Jungwirth
中科院分区：
文献类型：
--
作者：
Lukasz Cwiklik;U. Buck;W. Kulig;P. Kubisiak;P. Jungwirth
用从头算分子动力学方法模拟了钠原子与30多个水分子团簇的低能碰撞。我们跟踪的原子团簇相互作用和钠的价电子的离域与电子结合能的变化的动力学。这个电子倾向于由新生钠阳离子和水簇共享。红外光谱的钠-水簇的计算和实验获得的，具有良好的协议之间的两种方法。
Ab initio molecular dynamics simulations modeling low-energy collisions of a sodium atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the atom-cluster interaction and the delocalization of the valence electron of sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent sodium cation and the water cluster. IR spectra of the sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.