范德瓦尔斯团簇有限温度谱的理论研究。III溶剂化发色团作为一种有效的染料
Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics
摘要：
在半经典垂直跃迁的框架下，用有效的双折射分子Ca-（Ar_n）描述了掺钙氩团簇的吸收光谱。我们展示了如何，在选择一个合适的反应坐标，有效的有限温度的平衡性质，可以获得地面和激发表面的潜在的平均力（PMF）。最近的多范围随机游走方法的扩展被用来计算连续间隔的距离PMF。在各种情况下，使用这种单坐标描述计算的吸收光谱被发现是在良好的协议与从高统计蒙特卡罗数据获得的光谱。对于CaAr $_{13}$，我们比较了两种不同的反应坐标选择的性能。对于CaAr_37，该方法被认为是足够准确的，以区分不同的低能结构。最后，铸造成一个单一的自由度问题的多体问题的初始想法进行了测试散装固体氩中的钙的光谱。
英文摘要：
The absorption spectroscopy of calcium-doped argon clusters is described in terms of an effective diatomics molecule Ca-(Ar_n), in the framework of semiclassical vertical transitions. We show how, upon choosing a suitable reaction coordinate, the effective finite-temperature equilibrium properties can be obtained for the ground- and excited-surfaces from the potential of mean force (PMF). An extension of the recent multiple range random-walk method is used to calculate the PMF over continuous intervals of distances. The absorption spectra calculated using this single-coordinate description are found to be in good agreement with the spectra obtained from high-statistics Monte Carlo data, in various situations. For CaAr$_{13}$, we compare the performances of two different choices of the reaction coordinate. For CaAr_37, the method is seen to be accurate enough to distinguish between different low-energy structures. Finally, the idea of casting the initial many-body problem into a single degree of freedom problem is tested on the spectroscopy of calcium in bulk solid argon.
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