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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic structure of the water dimer cation
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Electronic structure of the water dimer cation

机译：二聚体阳离子的电子结构

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摘要

The spectroscopic signatures of proton transfer in the water dimer cation were investigated. The six lowest electronic states were characterized along the reaction coordinate using the equation-of-motion coupled-Cluster with single and double substitutions method for ionized systems. The nature of the dimer states was explained in. terms of the monomer states using a qualitative molecular orbital framework. We found that proton transfer induces significant changes in the electronic spectrum, thus Suggesting that time-resolved electronic femtosecond spectroscopy is an effective strategy to monitor the dynamics following ionization. The electronic spectra at vertical and proton-transferred configurations include both local exitations (features C similar to those of the monomers) and charge-transfer bands. Ab initio calculations were used to test the performance of a self-interaction correction for density functional theory (DFT). The corrected DFT/BLYP method is capable of quantitatively reproducing the proper energetic ordering of the (H2O)(2)(+) isomers and thus is a reasonable approach for calculations of larger systems.
机译：研究了水二聚体阳离子中质子转移的光谱特征。对于电离系统，使用带有单和双取代方法的运动方程耦合簇，沿着反应坐标表征了六个最低电子态。使用定性分子轨道框架以单体状态的形式解释了二聚体的性质。我们发现质子转移引起电子光谱的显着变化，因此表明时间分辨电子飞秒光谱法是监测电离后动力学的有效策略。垂直和质子转移构型的电子光谱包括局部出射（特征C与单体相似）和电荷转移带。从头算是用来测试针对密度泛函理论（DFT）的自交互校正的性能。校正的DFT / BLYP方法能够定量地再现（H2O）（2）（+）异构体的正确能级，因此是计算较大系统的合理方法。

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