Abstract

The paper proposes an approach to estimate the number of modes of collective movement of particles in weakly bound molecular systems, based on the principal component analysis. The example of the water molecule cluster (H₂O)₈ shows significant differences in estimates of the number of effective and normal modes and establishes energy and time threshold criteria for the applicability of the normal modes method.

中文翻译：

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估计弱束缚分子系统温度的有效模式方法

摘要

本文提出了一种基于主成分分析的方法来估算弱结合分子系统中粒子集体运动的模式数量。水分子簇（H ₂ O）₈的示例在有效模式和正常模式的数量估计上显示出显着差异，并为正常模式方法的适用性建立了能量和时间阈值标准。