含阳离子杂质的玻色子氦液滴：量子计算中的电致伸缩和雪球效应
Bosonic Helium droplets with cationic impurities: onset of electrostriction and snowball effects from quantum calculations
摘要：
用变分蒙特卡罗和扩散蒙特卡罗方法计算了Li $^+$、Na $^+$和K $^+$等阳离子作为小氦团簇的掺杂剂，团簇大小可达12个溶剂原子。的相互作用已通过一个潜在的图片，忽略了更高的顺序的影响以外的原子-原子和原子-离子的贡献总和建模。后者是从高度相关的从头计算在广泛的原子间距离。本研究着重于两个最显着的特点，在量子溶剂中的阳离子掺杂剂的微溶剂化：电致伸缩和雪球效应。他们在这里详细讨论，并在一个完整的量子图片的集群功能内发挥的相互作用力的纳米级性能的关系。
英文摘要：
Variational MonteCarlo and Diffusion MonteCarlo calculations have been carried out for cations like Li$^+$, Na$^+$ and K$^+$ as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modelled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab-initio calculations over a broad range of interatomic distances. This study focuses on two of the most striking features of the microsolvation in a quantum solvent of a cationic dopant: electrostriction and snowball effects. They are here discussed in detail and in relation with the nanoscopic properties of the interaction forces at play within a fully quantum picture of the clusters features.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
