In this work, some basic features of the intermolecular bond in gas phase H₂S‐Ng complexes (Ng = He, Ne, Ar, Kr, Xe, and Rn) have been investigated in detail, coupling information from scattering experiments with results of quantum chemical calculations at the CCSD(T)/aug‐cc‐pVTZ level. Spectroscopic constants, rotovibrational energies, and lifetime as a function of temperature have been evaluated for the complete family of H₂S‐Ng systems, and an extensive study of involved intermolecular interactions has been performed. In particular, their nature has been characterized by exploiting Atoms‐In‐Molecules (AIM), Non‐Covalent Interactions (NCI), Symmetry‐Adapted Perturbation Theory (SAPT), and Charge Displacement (CD) methods, and it was found that all complexes are bound essentially by near‐isotropic van der Waals forces, perturbed by weak‐stabilizing charge (electron) transfer contributions. Obtained results also show that these additional contributions increase from He up to Rn, providing an appreciable chemical‐stabilizing effect of the noncovalent intermolecular bond for H₂S‐heavier Ng systems.

中文翻译：

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硫化氢H2S和稀有气体（Ng = He，Ne，Ar，Kr，Xe，Rn）配合物：动力学，光谱学和相互作用的理论研究

在这项工作中，已经详细研究了气相H ₂ S-Ng配合物（Ng = He，Ne，Ar，Kr，Xe和Rn）中分子间键的一些基本特征，并将散射实验中的信息与CCSD（T）/ aug-cc-pVTZ级别的量子化学计算。对于整个H ₂族，已经评估了光谱常数，旋转振动能和寿命随温度的变化S-Ng系统，以及涉及的分子间相互作用的广泛研究已经进行。特别是，它们的性质已通过利用原子内分子（AIM），非共价相互作用（NCI），自适应适应扰动理论（SAPT）和电荷位移（CD）方法来表征，并且发现所有络合物基本上受近等向范德华力的束缚，受到弱稳定电荷（电子）转移贡献的扰动。所得结果还表明，这些额外的贡献从He增加到Rn，为H ₂ S重Ng系统提供了非共价分子间键的显着化学稳定作用。