Ab-initio quantum-mechanical calculations are performed to determine structures and energetic of anions formed by the trimer of an acetonitrile molecule and two water molecules. In total, eight anion configurations corresponding to separate local minima of the anion potential energy surface are identified. All eight anions have positive vertical electron detachment energies. The identified anions belong to the following three categories: dipole-bound anions, anions where the excess electron is suspended between two fragments of the trimer, and solvated covalent anions.

中文翻译：

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乙腈与两个水分子的复合物形成的阴离子的丰富结构拓扑

从头进行量子力学计算以确定由乙腈分子和两个水分子的三聚体形成的阴离子的结构和高能。总共确定了与阴离子势能面的各个局部最小值相对应的八个阴离子构型。所有八个阴离子均具有正的垂直电子离解能。鉴定出的阴离子属于以下三类：偶极结合的阴离子，多余的电子悬浮在三聚体的两个片段之间的阴离子和溶剂化的共价阴离子。