旋转星系团的统计蒸发。IV。非球形团簇解离中的排列效应
Statistical evaporation of rotating clusters. IV. Alignment effects in the dissociation of nonspherical clusters
摘要：
采用轨道过渡态的相空间理论研究了旋转非球形原子团簇中的单分子蒸发。计算了任意变形程度的扁顶和长顶主产物的总释放动能和转动角动量J_r的分布。还得到了产物团簇的角动量相对于团簇对称轴的取向。这种统计方法进行测试的情况下，小8原子的Lennard-Jones集群，与广泛的分子动力学模拟的比较。团簇形状的作用已被系统地研究了较大的，模型团簇的振动态密度的谐波近似。我们发现除了在低的初始角动量下，形变的类型（长扁）对π_tr和J_r的分布和平均值的影响很小。然而，产品的角动量和对称轴之间的对齐效果被发现是显着的，并在一定程度的扁率最大。同时也说明了变形对旋转冷却和加热效应的影响。
英文摘要：
Unimolecular evaporation in rotating, non-spherical atomic clusters is investigated using Phase Space Theory in its orbiting transition state version. The distributions of the total kinetic energy release epsilon_tr and the rotational angular momentum J_r are calculated for oblate top and prolate top main products with an arbitrary degree of deformation. The orientation of the angular momentum of the product cluster with respect to the cluster symmetry axis has also been obtained. This statistical approach is tested in the case of the small 8-atom Lennard-Jones cluster, for which comparison with extensive molecular dynamics simulations is presented. The role of the cluster shape has been systematically studied for larger, model clusters in the harmonic approximation for the vibrational densities of states. We find that the type of deformation (prolate vs. oblate) plays little role on the distributions and averages of epsilon_tr and J_r except at low initial angular momentum. However, alignment effects between the product angular momentum and the symmetry axis are found to be significant, and maximum at some degree of oblateness. The effects of deformation on the rotational cooling and heating effects are also illustrated.
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