Atomic and Molecular Doped Quantum Clusters

理论和计算化学计划是支持教授。 加州大学伯克利分校的B.Whaley。 这项研究， 在未来三年内进行的工作将是一个持续的工作， 氦原子团簇中外来物种的理论研究 氢气 这项研究计划有两个设计。 一是 建立处理结构、动力学和 当核离域和 交换效应很重要。 该方法是基于量子Monte Carlo方法，零温度和有限温度，已被证明， 是分析量子团簇性质的有力工具。 一 这里重要的算法发展是虚数的计算 时间相关函数，其允许计算掺杂剂 光谱直接。 第二个目标是回答一些开放的问题， 探针分子与其量子环境的相互作用， 最近在掺杂量子簇的实验中提出了这一问题。 因此 在本资助周期的申请中，惠利教授将重点关注 对这些团簇的光谱学研究。 其中包括红外线 掺杂剂分子的光谱、电子光谱和 纯量子团簇和原子掺杂量子团簇中的电子能量转移。 氦和氢的量子团簇具有不寻常的低温 化学和物理界都感兴趣的行为。 虽然概念上的重要性，因为独特的机会， 目前用于研究强量子系统中的有限尺寸效应， 它们还具有重要的实际用途， 可用于研究弱结合系统的光谱学， 低温下的化学反应 这个量子的效用 微环境最近已经戏剧性地证明了与 在氦滴内产生小的金属簇。 这将打开一个 研究金属颗粒反应性的新的受控途径。 的 这种理论和计算研究的目的是发展 解释这种掺杂的光谱特征所需的理解 量子集群，并提供预测能力，用它们来 在一种新型的超冷纳米尺度上控制基元反应动力学 量子矩阵

The Theoretical and Computational Chemistry program is supporting Prof. B.Whaley at the University of California, Berkeley. The research, to be carried out over the next three years will be a a continuation of ongoing theoretical studies of foreign species in quantum clusters of helium and hydrogen. This research program has a two-fold design. First, to establish general methods of dealing with structure, dynamics and spectroscopy of complex quantum systems when nuclear delocalization and exchange effects are important. The approach is based on Quantum Monte Carlo methods, both zero and finite temperature, which have been shown to be powerful tools for analyzing the properties of quantum clusters. A significant algorithmic development here is the calculation of imaginary time correlation functions, which allows the calculation of dopant spectra directly. The second goal is to answer some open questions about the interaction of probe molecules with their quantum environment which have been raised by recent experiments on doped quantum clusters. Thus in the applications during this grant cycle, Prof Whaley will focus on the study of the spectroscopy of these clusters. This includes infra-red spectra of dopant molecules, electronic spectra and the nature of electronic energy transfer in pure and atomic-doped quantumclusters. Quantum clusters of helium and hydrogen possess unusual low temperature behavior which is of interest to both chemistry and physics communities. While conceptually of importance because of the unique opportunity they present for study of finite size effects in strongly quantum systems, theyalso have significant practical use as gentle quantum matrices which may be utilized to study spectroscopy of weakly bound systems and chemical reactions at low temperatures. The utility of this quantum micro-environment has recently been dramatically demonstrated with the production of small metal clusters inside a helium droplet. This opens a new controlled route to study of the reactivity of metal particles. The aim of this theoretical and computational investigation is to develop the understanding necessary to interpret spectral signatures of such doped quantum clusters, and to provide predictive power for using them to control elementary reaction dynamics in a novel ultra-cold nanoscale quantum matrix.