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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Active Thermochemical Tables: Water and Water Dimer
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Active Thermochemical Tables: Water and Water Dimer

机译：主动热化学表：水和水二聚体

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摘要

A new partition function for water dimer in the temperature range 200?500 K was developed by exploiting the equations of state for real water vapor, liquid water, and ice, and demonstrated to be significantly more accurate than any proposed so far in the literature. The new partition function allows the Active Thermochemical Tables (ATcT) approach to be applied on the available experimental and theoretical data relating to water dimer thermochemistry, leading to accurate water dimer enthalpies of formation of ?499.115 ± 0.052 kJ mol~(?1) at 298.15 K and ?491.075 ± 0.080 kJ mol~(?1) at 0 K. With the current ATcT enthalpy of formation of the water monomer, ?241.831 ± 0.026 kJ mol~(?1) at 298.15 K (?238.928 kJ mol~(?10 at 0 K), this leads to the dimer bond dissociation enthalpy at 298.15 K of 15.454 ± 0.074 kJ mol~(?1) and a 0 K bond dissociation energy of 13.220 ± 0.096 kJ mol~(?1) (1105 ± 8 cm~(?1)), the latter being in perfect agreement with recent experimental and theoretical determinations. The new partition function of water dimer allows the extraction and tabulation of heat capacity, entropy, enthalpy increment, reduced Gibbs energy, enthalpy of formation, and Gibbs energy of formation. Newly developed tabulations of analogous thermochemical properties for gas-phase water monomer and for water in condensed phases are also given, allowing the computations of accurate equilibria between the dimer and monomer in the 200?500 K range of temperatures.
机译：通过利用真实水蒸气，液态水和冰的状态方程，开发了一种温度范围为200至500 K的水二聚体的新分配函数，并且该函数比文献中迄今提出的任何方法都更加精确。新的分区功能允许将活性热化学表（ATcT）方法应用到与水二聚体热化学有关的可用实验和理论数据上，从而导致形成准确的水二聚体焓为499.115±0.052 kJ mol〜（？1）。在0 K时为298.15 K和？491.075±0.080 kJ mol〜（？1）。在水分子形成的当前ATcT焓下，在298.15 K（？238.928 kJ mol〜时）为241.831±0.026 kJ mol〜（？1）。 （在0 K时为？10），这会导致在298.15 K处的二聚物键离解焓为15.454±0.074 kJ mol〜（？1）和0 K键离解能为13.220±0.096 kJ mol〜（？1）（1105 ±8 cm〜（？1）），后者与最近的实验和理论确定完全吻合。水二聚体的新分配功能允许提取和制表热容量，熵，焓增加，降低的吉布斯能量，的形成和吉布斯的形成能。还给出了气相水单体和冷凝相中的水的混合物，可以计算出200-500 K温度范围内二聚体和单体之间的精确平衡。

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