Structure and spectroscopy of doped helium clusters using quantum Monte Carlo techniques
Alexandra Viel, K. Birgitta Whaley
发表信息：
A. Viel and K.B. Whaley in "Proceedings of the 11th International Conference on Recent Progress in Many-Body Theories", Eds R.F. Bishop, T. Brandes, K.A. Gernoth, N.R. Walet and Y. Xian. in "Series on Advances in Quantum Many-Body Theory (World Scientific 2002)
We present a comparative study of the rotational characteristics of various molecule-doped 4He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies confirm the presence of two different dynamical regimes that correlate with the magnitude of the rotational constant of the molecule, i.e., fast or slow rotors. For a slow rotor, the effective rotational constant for the molecule inside the helium droplet can be determined by a microscopic two-fluid model in which helium densities computed by path integral Monte Carlo are used as input, as well as by direct computation of excited energy levels. For a faster rotor, the conditions for application of the two-fluid model for dynamical analysis are usually not fulfilled and the direct determination of excitation energies is then mandatory. Quantitative studies for three molecules are summarized, showing in each case excellent agreement with experimental results.
Ground state and excitation dynamics in Ag doped helium clusters
我们提出了一个量子Monte Carlo研究的结构和能量的银掺杂氦团簇AgHe $_n$的$n$高达100。我们的模拟表明，第一溶剂化壳层的银原子组成的大约20个He原子，并拥有一个结构化的角分布。此外，还研究了嵌入银杂质的$^2$ P $_{1/2}\leftarrow ^2$ S $_{1/2}$和$^2$ P $_{3/2}\leftarrow ^2$ S $_{1/2}$电子跃迁随氦原子数的变化.计算的光谱表明，红移的$n\leq 15$和蓝移的增加较大的集群，一个功能归因于第二溶剂化壳层的影响，他原子。对于最大的集群，计算的激发光谱发现在超流He集群和散装记录的非常好的协议。在计算的AgHe $_{100}$的光谱中没有直接形成建议的AgHe $_2$激基复合物的签名。
Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nano-droplets
综述了超流氦纳米液滴中自由基和含自由基的入口通道复合物的光谱学研究进展。在束中的各个液滴内的掺杂剂的集合表示微正则系综，并且因此每个液滴可以被认为是隔离的低温反应器。液滴的独特性质，即它们的低温（0.4 K）和快速冷却速率（$\sim10^{16}$ K s $^{-1}$）为含有一个或多个自由基的分子复合物的形成和高分辨率研究提供了新的机会。自由基的生产方法进行了讨论，根据他们的适用性包埋自由基在氦滴。详细介绍了迄今为止对分子自由基和自由基与稳定分子的入口/出口通道复合物进行的光谱研究。所观察到的复合物提供了新的信息的势能面的几个基本的化学反应和分子间的相互作用存在于开壳层系统。讨论了氦滴中自由基实验的前景，特别是制备和研究高能结构及其可控操纵的可能性，以及基础物理实验的可能性。
