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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Water dimers in the atmosphere III: Equilibrium constant from a flexible potential
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Water dimers in the atmosphere III: Equilibrium constant from a flexible potential

机译：大气中的水二聚体III：来自灵活电位的平衡常数

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摘要

We present new results for the water dimer equilibrium constant K-p(7) in the range 190-390 K, using a flexible potential energy surface fitted to spectroscopical data. The increased numerical complexity due to explicit consideration of the monomer vibrations is handled via an adiabatic (6 + 6)d decoupling between intra- and intermolecular modes. The convergence of the canonical partition function of the dimer is ensured by computing all energy levels up to dissociation for total angular momentum values J = 0-5 and using an extrapolation scheme to higher values. The newly calculated value., for Kp(7) are in very good agreement with available experimental data at room temperature. At higher temperatures, an analysis of the convergence of the partition function reveals that quasi-bound states are likely to contribute to the equilibrium constant. Additional thermodynamical quantities (Delta G, Delta H, Delta S, and C-p) have also been determined and fit to quadratic expressions a + bT + cT(2).
机译：我们使用适合光谱数据的灵活势能表面，为水二聚体平衡常数K-p（7）在190-390 K之间提供了新的结果。由于明确考虑了单体振动，增加了数值复杂性，这是通过分子内和分子间模式之间的绝热（6 + 6）d解耦来解决的。通过计算直至解离总角动量值J = 0-5的所有能级，并使用外推方案将其提高到更高的值，可以确保二聚体的规范分配函数的收敛。 Kp（7）的新计算值与室温下可用的实验数据非常吻合。在较高的温度下，对分配函数的收敛性的分析表明，准束缚态可能有助于平衡常数。还确定了其他热力学量（ΔG，ΔH，ΔS和C-p），并适合二次表达式a + bT + cT（2）。

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