Ab Initio Study of Potassium Ion Clusters of Methanol and Acetonitrile and a Systematic Comparison with Hydrated Clusters
Ab Initio Study of Potassium Ion Clusters of Methanol and Acetonitrile and a Systematic Comparison with Hydrated Clusters
复制标题
甲醇和乙腈钾离子簇的从头计算及其与水合簇的系统比较
DOI：
10.1021/jp972792y
复制
发表时间：
1998
影响因子：
2.9
通讯作者：
D. Pugh
中科院分区：
文献类型：
--
作者：
M. Islam;A. Pethrick;D. Pugh
用从头算方法对水、甲醇和乙腈溶液中K+[−]n团簇的结构和结合能进行了计算。结果表明，在RHF/dzp//rhf/dzp水平上计算得到的结果，没有基组叠加或关联修正，在水的情况下，与文献中其他精确处理的结果比较好。比较了团簇在三种溶剂中的结合能和结构。计算了团簇的生成热焓和生成熵，并与气相团簇的实验测量结果进行了比较。还分析了离子−溶剂和溶剂−溶剂相互作用对结合能的贡献。
Ab initio calculations of the structure and binding energies of K+[Solv]n clusters are reported for water, methanol, and acetonitrile solvents, for n = 1−6. It has been shown that the results obtained at the RHF/DZP//RHF/DZP level of calculation, with no basis set superposition or correlation correction, compare well, in the case of water, with other accurate treatments in the literature. A comparison of the binding energies and structures of the clusters in the three solvents is made. The enthalpies and entropies of formation of the clusters are calculated and compared with the results of experimental measurements on gas-phase clusters. An analysis of the contributions of the ion−solvent and solvent−solvent interactions to the binding energies is also presented.