4 He_N-苯团簇中的定域氦激发
Localized helium excitations in 4He_N-benzene clusters
摘要：
计算了含单个苯杂质分子的小团簇4He_N的基态和激发态性质。采用重要抽样的刚体扩散蒙特卡罗方法（DMC），计算了N= 1，2，3，14时的基态结构和能量.使用投影算子、虚时谱演化（POITSE）方法计算了分子表面附近氦振动运动引起的激发态能量。我们发现激发能高达~23 K以上的基态。这些态都具有氦原子在高度各向异性的潜力，由于芳香族分子的振动特性，并可以分为本地和集体振动模式。这些结果似乎提供了一个过渡的前体从本地集体氦激发在分子纳米基板的大小增加。我们讨论了这些结果的影响，分析异常的光谱特征，在最近的光谱研究氦团簇中的大芳香族分子。
英文摘要：
We compute ground and excited state properties of small helium clusters 4He_N containing a single benzene impurity molecule. Ground-state structures and energies are obtained for N=1,2,3,14 from importance-sampled, rigid-body diffusion Monte Carlo (DMC). Excited state energies due to helium vibrational motion near the molecule surface are evaluated using the projection operator, imaginary time spectral evolution (POITSE) method. We find excitation energies of up to ~23 K above the ground state. These states all possess vibrational character of helium atoms in a highly anisotropic potential due to the aromatic molecule, and can be categorized in terms of localized and collective vibrational modes. These results appear to provide precursors for a transition from localized to collective helium excitations at molecular nanosubstrates of increasing size. We discuss the implications of these results for analysis of anomalous spectral features in recent spectroscopic studies of large aromatic molecules in helium clusters.
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