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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum features of a barely bound molecular dopant: Cs_2(~3Σ_u) in bosonic helium droplets of variable size
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Quantum features of a barely bound molecular dopant: Cs_2(~3Σ_u) in bosonic helium droplets of variable size

机译：几乎不结合的分子掺杂剂Cs_2（〜3Σ_u）的量子特征

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摘要

We present in this work the study of small ~4He _N-Cs_2(~3Σ_u) aggregates (2 ≥ N ≥ 30) through combined variational, diffusion Monte Carlo (DMC), and path integral Monte Carlo (PIMC) calculations. The full surface is modeled as an addition of He-Cs_2 interactions and He-He potentials. Given the negligible strength and large range of the He-Cs_2 interaction as compared with the one for He-He, a propensity of the helium atoms to pack themselves together, leaving outside the molecular dopant is to be expected. DMC calculations determine the onset of helium gathering at N = 3. To analyze energetic and structural properties as a function of N, PIMC calculations with no bosonic exchange, i.e., Boltzmann statistics, at low temperatures are carried out. At T = 0.1 K, although acceptable one-particle He-Cs_2 distributions are obtained, two-particle He-He distributions are not well described, indicating that the proper symmetry should be taken into account. PIMC distributions at T = 1 K already compare well with DMC ones and show minor exchange effects, although binding energies are still far from having converged in terms of the number of quantum beads. As N increases, the He-He PIMC pair correlation function shows a clear tendency to coincide with the experimental boson-liquid helium one at that temperature. It supports the picture of a helium droplet which carries the molecular impurity on its surface, as found earlier for other triplet dimers.
机译：通过结合变分，扩散蒙特卡洛（DMC）和路径积分蒙特卡洛（PIMC）计算，我们在这项工作中介绍了小的〜4He _N-Cs_2（〜3Σ_u）聚集体（2≥N≥30）的研究。将整个表面建模为He-Cs_2相互作用和He-He势的加和。与He-He相比，由于He-Cs_2相互作用的强度和范围可忽略不计，因此人们期望氦原子易于堆积在一起，而不会在分子掺杂剂中留下。 DMC计算确定了N = 3时氦的聚集开始。为了分析作为N的能量和结构性质，在低温下进行了没有玻色子交换的PIMC计算，即玻尔兹曼统计。在T = 0.1 K时，尽管获得了可接受的单粒子He-Cs_2分布，但并未很好地描述两粒子He-He分布，这表明应考虑适当的对称性。 T = 1 K时的PIMC分布已经与DMC很好地比较，并且显示出较小的交换效应，尽管结合能在量子珠数量方面还远未收敛。当氮增加时，He-He PIMC对相关函数显示出与该温度下的实验玻色子-氦气重合的明显趋势。它支持氦液滴的图像，该液滴在其表面带有分子杂质，这是其他三重态二聚体的早期发现。

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