Probing Temperature Effects on the Hydrogen Bonding Network of the CI_-(H~2O)~2 Cluster

Helen E. Dorsett; Robert O. Watts; Sotiris S. Xantheas

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Probing Temperature Effects on the Hydrogen Bonding Network of the CI_-(H~2O)~2 Cluster

机译：探索温度对CI _-（H〜2O）〜2团簇氢键网络的影响

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We have incorporated the flexible RWK2 water potential into the parametrization of a chloride-water interaction potential from first principles calculations and used it to investigate the temperature effects in the infrared (IR) spectrum of Cl_-(H~2O)~2. We have found that spectral signatures of hydrogen bonding between the two water molecules in the cluster disappear with increasing temperature, a consequence of the weak water-water interaction in the cluster.

机译：从第一性原理计算中，我们已将柔性RWK2水势纳入氯离子与水相互作用势的参数化，并用于研究Cl _-（H〜2O）〜2的红外（IR）光谱中的温度效应。我们发现随着温度的升高，簇中两个水分子之间氢键的光谱特征消失了，这是簇中水与水相互作用弱的结果。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第18期|共5页
作者
Helen E. Dorsett; Robert O. Watts; Sotiris S. Xantheas;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Probing Temperature Effects on the Hydrogen Bonding Network of the CI_-(H~2O)~2 Cluster [J] . Helen E. Dorsett, Robert O. Watts, Sotiris S. Xantheas The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第18期

机译：探索温度对CI _-（H〜2O）〜2团簇氢键网络的影响
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Probing Temperature Effects on the Hydrogen Bonding Network of the CI_-(H~2O)~2 Cluster

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