原子团簇半经典高斯配分函数的一级修正
First-order corrections to semiclassical Gaussian partition functions for clusters of atoms
摘要：
近年来，玻尔兹曼算符的高斯近似被证明是研究稀有气体团簇热力学性质的有用工具。然而，它们在非常低的温度下不一定正确。在这篇文章中，我们引入了一个一阶修正项冻结高斯虚时间传播子，并将其应用到氩三聚体。我们的研究结果表明，校正项提供了客观的质量传播的结果，并明确定义了“最佳”高斯宽度参数。作为温度的函数监测的校正的强度指示高斯传播子的结果在特定温度以下变得可疑。有趣的热力学过渡从有界三聚体三体解离在于温度范围内的高斯近似预测是准确的。
英文摘要：
Gaussian approximations to the Boltzmann operator have proven themselves in recent years as useful tools for the study of the thermodynamic properties of rare gas clusters. They are, however, not necessarily correct at very low temperatures. In this article we introduce a first-order correction term to the frozen Gaussian imaginary time propagator and apply it to the argon trimer. Our findings show that the correction term provides objective access to the quality of the propagator's results and clearly defines the "best" Gaussian width parameter. The strength of the correction monitored as a function of the temperature indicates that the results of the Gaussian propagator become questionable below a certain temperature. The interesting thermodynamic transition from a bounded trimer to three body dissociation lies in the temperature range for which the Gaussian approximation is predicted to be accurate.
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