Hattab Awatef, Malloum Alhadji, Dhaouadi Zoubeida, Russo Nino
Laboratoire de Spectroscopie Atomique Moléculaire et Applications, Faculté des Sciences de Tunis, Université de Tunis El Manar, Campus Universitaire, Tunis, Tunisie.
Faculté des Sciences de Bizerte, Université de Carthage, Zarzouna Bizerte, Tunisie.
J Comput Chem. 2025 Mar 5;46(6):e70066. doi: 10.1002/jcc.70066.
Structures, relative stabilities, solvation enthalpies, and free energies of the cluster in gas and in water phases were investigated in this work using Moller-Plesset perturbation theory (MP2) and considering a temperature range of 40-400 K. The 12 HO molecules are distributed between the first, second, and third solvation shells. The calculated distances distances in gas phase are in good agreement with the experimental range which confirms the strong influence of long-distance interactions in cluster stabilization. Structural comparison between gas and water phases shows that the addition of the bulk solvent causes changes in the cation-water bond lengths of few hundredths of angstroms. The obtained solvation free energy of beryllium ion in water at room temperature (298.15 K) results in b - 575.1 kcal mol in very good agreement with the corresponding experimental counterpart. The computed solvation free energies increase as a polynomial function of the temperature while the change in the solvation enthalpies is found to be negligible.
在这项工作中，使用莫勒-普列塞特微扰理论（MP2）并考虑40 - 400 K的温度范围，研究了该团簇在气相和水相中的结构、相对稳定性、溶剂化焓和自由能。12个HO分子分布在第一、第二和第三溶剂化层之间。计算得到的气相距离与实验范围吻合良好，这证实了长程相互作用对团簇稳定性的强烈影响。气相和水相之间的结构比较表明，添加大量溶剂会导致阳离子-水键长发生几百埃的变化。在室温（298.15 K）下获得的铍离子在水中的溶剂化自由能为b - 575.1 kcal·mol，与相应的实验值非常吻合。计算得到的溶剂化自由能随温度呈多项式函数增加，而溶剂化焓变化可忽略不计。
