LASIM, Université Claude Bernard Lyon 1 and CNRS UMR 5579, 43 Bd du 11 Novembre 1918, F69622 Villeurbanne Cedex, France.
J Chem Phys. 2011 Sep 28;135(12):124308. doi: 10.1063/1.3641895.
The stable structures and low temperature thermodynamics of cationic helium clusters are investigated theoretically using a diatomics-in-molecules model for the potential energy surfaces and a computational framework in which both electronic and nuclear degrees of freedom are treated on a quantum mechanical footing. While the charge is generally carried by two atoms, vibrational delocalization significantly spreads out the charge over multiple isomers for clusters containing five or more helium atoms. Our calculations indicate that large clusters are essentially fluid with a well-defined solvation shell around the charged core.
采用分子内双原子模型研究了阳离子氦团簇的稳定结构和低温热力学，并采用了一种计算框架，其中电子和核自由度都采用量子力学方法处理。虽然电荷通常由两个原子携带，但对于包含五个或更多氦原子的团簇，振动离域会显著将电荷扩展到多个异构体上。我们的计算表明，大团簇本质上是流体，在带电核心周围有一个明确的溶剂化壳。
