In this review, we give a brief summary of methodological and computational aspects of determination of structure and different size-dependent properties of small atomic clusters by means of computational quantum chemistry. Particular attention is paid to the accurate calculation of thermodynamic properties of clusters with allowance for the vibrational anharmonicity and contribution of excited electronic states. We describe in detail the problems and consequences related to accounting for the contribution of isomeric forms to the observable physical and thermodynamic characteristics. The physical size-dependent properties discussed in this review are the binding energy, zero-point energy, collision diameter, polarizabilities, ionization potential, electron affinity, specific heat capacity, and reduced Gibbs energy. The major part of the review deals with the methodology for physically sound extrapolating the multitude of size-dependent physical and thermodynamic properties of small clusters toward significantly larger (nanometer- and micrometer-sized) particles.

中文翻译：

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小原子团：异构体组成和物理性质的量子化学研究

在这篇综述中，我们简要总结了通过计算量子化学确定小原子团的结构和不同尺寸相关特性的方法和计算方面。特别注意精确计算簇的热力学性质，并考虑到振动非谐性和激发电子态的贡献。我们详细描述了与解释异构形式对可观察的物理和热力学特性的贡献相关的问题和后果。本综述中讨论的与物理尺寸相关的特性是结合能、零点能量、碰撞直径、极化率、电离势、电子亲和力、比热容和减少的吉布斯能。