Study of the Hydroxyl Ion in Water. A Combined Quantum Chemical and Statistical Mechanical Treatment

Jose Manuel Hermida-Ramon; Gunnar Karlstrom

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Study of the Hydroxyl Ion in Water. A Combined Quantum Chemical and Statistical Mechanical Treatment

机译：水中羟离子的研究。结合量子化学和统计机械处理

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A combined quantum mechanical-statistical mechanical method has been used to study the behavior of the hydroxyl ion in water. The system is divided into three parts, a quantum core (the ion), 89 classical water molecules, and a dielectric continuum. The water molecules are represented using a polarizable potential. The first solvation shell consists of four water molecules, two linked by hydrogen bonds to the oxygen of the ion and the other tow linked to the hydrogen of the ion. The intermolecular distances obtained are in the same range as those in previous calculations. The intramolecular bond length in the ion decreases by 0.09 au upon solvation relative to the gas-phase value.

机译：一种组合的量子力学-统计力学方法已经用于研究水中羟基离子的行为。该系统分为三个部分，一个量子核（离子），89个经典水分子和一个介电连续体。水分子用极化电位表示。第一个溶剂化壳由四个水分子组成，两个分子通过氢键与离子的氧相连，另一个丝束与离子的氢相连。所获得的分子间距离与之前的计算在相同范围内。相对于气相值，溶剂化后离子中的分子内键长减少0.09 au。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第26期|共6页
作者
Jose Manuel Hermida-Ramon; Gunnar Karlstrom;
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中图分类物理化学（理论化学）、化学物理学;
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1. Study of the Hydroxyl Ion in Water. A Combined Quantum Chemical and Statistical Mechanical Treatment [J] . Jose Manuel Hermida-Ramon, Gunnar Karlstrom The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第26期

机译：水中羟离子的研究。结合量子化学和统计机械处理
2. GEOMETRY OPTIMIZATION OF A WATER MOLECULE IN WATER - A COMBINED QUANTUM CHEMICAL AND STATISTICAL MECHANICAL TREATMENT [J] . Moriarty NW., Karlstrom G. The Journal of Chemical Physics . 1997,第15期

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Study of the Hydroxyl Ion in Water. A Combined Quantum Chemical and Statistical Mechanical Treatment

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