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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum vibrational analysis of hydrated ions using an ab initio potential
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Quantum vibrational analysis of hydrated ions using an ab initio potential

机译：从头算势对水合离子的量子振动分析

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摘要

We present full-dimensional potential energy surfaces (PESs) for hydrated chloride based on the sum of ab initio (H_2O)Cl~-, (H _2O)_2, and (H_2O)_3 potentials. The PESs are shown to predict minima and corresponding harmonic frequencies accurately on the basis of comparisons with previous and new ab initio calculations for (H_2O)_2Cl~-, (H _2O)_3Cl~-, and (H_2O) _4Cl~-. An estimate of the effect of the 3-body water interaction is made using a simple 3-body water potential that was recently fit to tens of thousands of ab initio 3-body energies. Anharmonic, coupled vibrational calculations are presented for these clusters, using the "local monomer model" for the high frequency intramolecular modes. This model is tested against previous "exact" calculations for (H _2O)Cl~-. Radial distribution functions at 0 K obtained from quantum zero-point wave functions are also presented for the (H _2O)_2Cl~- and (H_2O)_3Cl ~- clusters.
机译：基于从头算（H_2O）Cl〜-，（H_2O）_2和（H_2O）_3势的总和，我们提出了水合氯化物的全尺寸势能面（PESs）。根据与（H_2O）_2Cl〜-，（H_2O）_3Cl〜-和（H_2O）_4Cl〜-的先前和新的从头算的比较，显示了PES准确地预测了最小和相应的谐波频率。通过使用简单的3体水势来估算3体水相互作用的效果，该势能最近适合于成千上万的从头开始的3体能量。针对这些簇，使用高频分子内模式的“局部单体模型”，给出了非谐耦合振动计算。针对先前的（H _2O）Cl〜-的“精确”计算，对该模型进行了测试。还针对（H _2O）_2Cl〜-和（H_2O）_3Cl〜-团簇，给出了从量子零点波函数获得的0 K径向分布函数。

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