EXCITED STATES OF VAN DER WAALS CLUSTERS BY PROJECTOR MONTE CARLO, WITH APPLICATION TO EXCITATIONS OF MOLECULES IN SMALL 4HEN
EXCITED STATES OF VAN DER WAALS CLUSTERS BY PROJECTOR MONTE CARLO, WITH APPLICATION TO EXCITATIONS OF MOLECULES IN SMALL 4HEN
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通过蒙特卡洛投影仪观察范德华团簇的激发态，并应用于小 4HEN 中的分子激发
DOI：
10.1063/1.478477
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发表时间：
1999
期刊：
影响因子：
--
通讯作者：
K. B. Whaley
中科院分区：
文献类型：
--
作者：
D. Blume;M. Mladenović;M. Lewerenz;K. B. Whaley
我们演示了高达15维的量子系统的激发振转态能量的提取，使用最近开发的投影算子虚时谱演化（POITSE）方法。该技术被应用于一系列AB-Xn（n=1−3）形式的货车范德华模型配合物，其中重AB和一个弱结合的轻原子X。 通过与离散变量有限基表示（DVR-FBR）计算（n=1）的比较，研究了几种分子固定和空间固定投影的选择性及其与可及激发态性质的关系.这些也允许识别在基态红外反射中占主导地位的激发。结果表明，空间固定的投影仪访问状态的双原子AB的角动量占主导地位的整体角动量的倾向，而分子固定的投影仪访问主要是弯曲和拉伸模式。这一观察结果对于解释...
We demonstrate the extraction of excited rovibrational state energies for quantum systems with up to 15 dimensions, using the recently developed projection operator imaginary time spectral evolution (POITSE) method. The technique is applied to a series of model van der Waals complexes of the form AB-Xn, n=1−3, with heavy AB and a weakly bound, light atom X. The selectivity of several types of molecule-fixed and space-fixed projectors and their relationship to the nature of the accessible excited states are studied by making comparison with discrete variable-finite basis representation (DVR-FBR) calculations for n=1. These also allow identification of excitations dominant in ground state infrared absorptions. The results suggest a propensity for space-fixed projectors to access states where the angular momentum of the diatomic AB dominates the overall angular momentum, while molecule-fixed projectors access primarily bending and stretching modes. The relevance of this observation for the interpretation of ...