Supplemental Material

The electronic supplementary material includes computational results pertaining to the confor mational sampling employing the CREST, ORCA, and Molpro quantum chemical packages and the exploratory quantum chemical calculations, employing the Gaussian and Molpro quantum chemical packages. In addition, it contains overviews of previous neon matrix assignments of (H2O)m (m {less than or equal to} 5), (D2O)m (m {less than or equal to} 5), (HDO)m (m {less than or equal to} 3), (HCl)n (n {less than or equal to} 4), and (DCl)n (n {less than or equal to} 4) cluster molecules as well as experimental integrated intensities from the spot-to-spot analyses.电子补充材料包含两类计算相关结果：其一为采用CREST、ORCA及Molpro量子化学软件包开展构象采样的计算结果，其二为采用Gaussian与Molpro量子化学软件包进行的探索性量子化学计算结果。此外，该材料还涵盖了此前针对以下团簇分子的氖基质归属研究综述：(H₂O)ₘ（m≤5）、(D₂O)ₘ（m≤5）、(HDO)ₘ（m≤3）、(HCl)ₙ（n≤4）以及(DCl)ₙ（n≤4），同时包含了逐点分析得到的实验积分强度。