Department of Chemistry, Tongji University, Shanghai 200092, China.
J Phys Chem A. 2013 Feb 21;117(7):1508-13. doi: 10.1021/jp311901a. Epub 2013 Feb 1.
Laser-ablated beryllium atom has been codeposited at 4 K with hydrogen sulfide in excess noble gas matrices. Four noble-gas compounds NgBeS (Ng = Ne, Ar, Kr, Xe) and the BeS(2) molecule are identified on the basis of the S-34 isotopic substitution, DFT and CCSD(T) theoretical predictions, and a comparison of noble-gas substitution. The agreement between the experimental and calculated vibrational frequencies supports the identification of these molecules. The dissociation energies are calculated at 1.6, 12.6, 10.7, and 13.4 kcal/mol for NeBeS, ArBeS, KrBeS, and XeBeS, respectively, at the CCSD(T) level. The BeS Lewis acid molecule favors strong chemical binding between the Be and Ng atoms.
采用激光烧蚀的方法将铍原子在 4 K 温度下与过量的硫化氢共沉积在惰性气体基质中。基于 S-34 同位素取代、DFT 和 CCSD(T)理论预测以及惰性气体取代的比较，鉴定出了 4 种惰性气体化合物 NgBeS（Ng = Ne、Ar、Kr、Xe）和 BeS(2)分子。实验和计算的振动频率之间的一致性支持了这些分子的鉴定。在 CCSD(T)水平上，分别计算得到 NeBeS、ArBeS、KrBeS 和 XeBeS 的离解能为 1.6、12.6、10.7 和 13.4 kcal/mol。BeS 路易斯酸分子有利于 Be 和 Ng 原子之间的强化学结合。
