Clusters of the hydronium ion (H<sub>3</sub>O<sup>+</sup>) with H<sub>2</sub>, N<sub>2</sub> and CO molecules

The thermochemistry of H3O+(X) n clusters (X=H2, N2 and CO and n =1–3) was determined by equilibrium measurements using the mass selected drift tube technique. The binding energies for H3O+(H2) n (n =1 and 2) are 3.4 and 3.5kcalmol−1, and for H3O+(N2) n (n =1–3) are 7.8, 7.3 and 6.3kcal/mol, respectively. The binding energy of the polar CO molecule is 11.2kcalmol−1, and ab initio calculations show that the H2OH+⋯CO conformation is more stable than the H2OH+⋯OC conformation. Saddle point energy of 17.6kcal/mol is calculated for inversion between these conformational isomers.

利用质量选择漂移管技术通过平衡测量确定了H₃O⁺(X)ₙ团簇（X = H₂、N₂和CO，n = 1 - 3）的热化学性质。H₃O⁺(H₂)ₙ（n = 1和2）的结合能分别为3.4和3.5千卡/摩尔，H₃O⁺(N₂)ₙ（n = 1 - 3）的结合能分别为7.8、7.3和6.3千卡/摩尔。极性CO分子的结合能为11.2千卡/摩尔，从头算计算表明H₂OH⁺⋯CO构象比H₂OH⁺⋯OC构象更稳定。计算出这些构象异构体之间翻转的鞍点能为17.6千卡/摩尔。