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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Equilibrium Constant for Water Dimerization: Analysis of the Partition Function for a Weakly Bound System
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Equilibrium Constant for Water Dimerization: Analysis of the Partition Function for a Weakly Bound System

机译：水二聚化的平衡常数：弱束缚系统的分配函数分析

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摘要

The treatment of dissociative states in the calculation of the partition function of a weakly bound system, such as the water dimer, is discussed. For a dissociative system, the number of phase-space configurations that contribute to the total partition function from energies above the dissociation energy depends on the system volume. For a sufficiently large system volume, entropy from these configurations will dominate over the energy contribution of the local minimum and contributions from dissociative states will dominate the total partition function. The calculation of the dimer partition function requires limiting the phase space of the cluster or providing a definition of those phase-space points that correspond to a dimer. Because there is no unique procedure to constrain the phase space of a dimer, we provide an analysis of the dimer partition function using a series of constraints. For the water dimer at temperatures in the range 200-500 K, the values of the dimer partition function change by over 2 orders of magnitude depending on the choice of the constraint.
机译：讨论了弱结合系统（如水二聚体）的分配函数计算中的解离态处理。对于离解系统，由高于离解能的能量对总分配函数有贡献的相空间构型数取决于系统体积。对于足够大的系统体积，来自这些配置的熵将主导局部最小值的能量贡献，而来自解离态的贡献将主导总分配函数。二聚体分配函数的计算需要限制簇的相空间或提供与二聚体相对应的那些相空间点的定义。由于没有约束二聚体相空间的独特方法，因此我们使用一系列约束条件对二聚体分配函数进行了分析。对于温度在200-500 K范围内的水二聚体，二聚体分配函数的值根据约束条件的选择而变化超过2个数量级。

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