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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule
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Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule

机译：极性双原子分子浸入He团簇的光谱模拟：应用于ICl（X）分子

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摘要

A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the IC1 (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as the `electrons' and the solvated molecule as a structured` nucleus' of the combined solvent-solute system. The helium-helium and helium-dopant interactions are represented by parametrized two-body and ab initio three-body potentials, respectively. The ground-state wavefunctions are used to compute the infrared (IR) spectra of the solvated molecule. In agreement with the experimental observations, the computed spectra exhibit considerable differences depending on whether the solvent cluster is comprised of bosonic (He-4) or fermionic (He-3) atoms. The source of these differences is attributed to the different spin-statistics of the solvent clusters. The bosonic versus fermionic nature of the solvent is reflected in the IR absorption selection rules. Only P and R branches with single state transitions appear in the spectrum when the molecule is solvated in a bosonic cluster. On the other hand, when the solvent represents a fermionic environment, quasi-degenerate multiplets of spin states contribute to each branch and, in addition, the Q-branch becomes also allowed. Combined, these two factors explain the more congested nature of the spectrum in the fermionic case.
机译：最近开发的一种类似于量子化学的方法来研究在原子簇中溶解的分子，该方法被应用于浸入He原子簇中的IC1（氯化碘）极性双原子分子。溶剂簇的原子被视为组合的溶剂-溶质体系的“电子”，而溶剂化的分子被视为“结构化的”核。氦-氦和氦-掺杂剂的相互作用分别由参数化的两体电势和从头算起的三体电势表示。基态波函数用于计算溶剂化分子的红外（IR）光谱。与实验观察结果一致，所计算的光谱显示出很大的差异，具体取决于溶剂簇是由硼（He-4）还是铁离子（He-3）原子组成。这些差异的来源归因于溶剂团簇的不同自旋统计。溶剂的硼酸对铁离子性质反映在红外吸收选择规则中。当该分子在硼酸簇中溶剂化时，只有单状态跃迁的P和R分支出现在光谱中。另一方面，当溶剂代表铁离子环境时，准简并的自旋态多重态贡献于每个分支，此外，还允许Q分支。结合起来，这两个因素说明了在费米离子情况下光谱的更拥塞性质。

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