ABINITIO STUDY OF STRUCTURES AND BINDING-ENERGIES FOR ANION WATER COMPLEXES
ABINITIO STUDY OF STRUCTURES AND BINDING-ENERGIES FOR ANION WATER COMPLEXES
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DOI：
10.1021/ja00276a016
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发表时间：
1986-08-06
影响因子：
15
通讯作者：
JORGENSEN, WL
中科院分区：
文献类型：
--
作者：
GAO, J;GARNER, DS;JORGENSEN, WL
报告了十一种阴离子与水分子的复合物的从头算分子轨道计算结果。使用 6-31G (d) 基组获得的优化几何形状用于包括扩散函数和相关能的计算。目前的结构和能量结果补充和扩展了气相酸度和单分子水合能的实验研究。还阐明了氢键的趋势。
Results of ab initio molecular orbital calculations are reported for complexes of eleven anions with a water molecule.Optimized geometries obtained with the 6-31G (d) basis setwere used in calculations including diffuse functions and the correlation energy. The present structural and energetic results complement and extend experimental studies of gas-phase acidities and single-molecule hydration energies. Trends for the hydrogen bonding are also elucidated.