A quantum molecular dynamics simulation of an excess electron in methanol
A quantum molecular dynamics simulation of an excess electron in methanol
复制标题
甲醇中多余电子的量子分子动力学模拟
DOI：
10.1063/1.464883
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发表时间：
1993
影响因子：
4.4
通讯作者：
R. Cukier
中科院分区：
文献类型：
--
作者：
J. Zhu;R. Cukier
模拟了极性溶剂甲醇中基态过剩电子的结构、能量学和动力学。发展了描述过量电子与甲醇分子相互作用的两个赝势。使用绝热模拟方法，由此在存在固定溶剂配置的情况下求解电子的薛定谔方程，并且溶剂配置随着由甲醇相互作用产生的力和电子-甲醇相互作用的期望值而前进。我们发现，电子是本地化的平均半径为3.1和2.6 A，这取决于使用的赝势，都表现出相当强的溶剂化结构。在一个模型中，甲醇平均为甲氧基键-偶极朝向电子取向，而在另一个模型中为羟基键-偶极有序。电子的结合能（动能加势能）在−2.2 eV上下波动。电子溶剂化在约400 fs的时间尺度与快速衰减COM…
The structure, energetics, and dynamics of a ground‐state, excess electron in the polar solvent methanol are simulated. Two pseudopotentials describing the interaction of the excess electron and the methanol molecules are developed. An adiabatic simulation method is used whereby the Schrodinger equation for the electron is solved in the presence of a fixed solvent configuration and the solvent configuration is advanced with the forces arising from the methanol interactions and the expectation value of the electron–methanol interaction. We find that the electron is localized with average radii of 3.1 and 2.6 A, depending on which pseudopotential is used, and both show a fairly strong solvation structure. The methanols are on average methoxyl bond‐dipole oriented toward the electron in one model and hydroxyl bond‐dipole ordered in the other. The binding energy (kinetic plus potential) of the electron fluctuates about the value −2.2 eV. The electron solvates on about a 400 fs time scale with a fast decay com...