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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Predissociation Vibrational Spectroscopy of Li+(H2O)(3-4)Ar-0,Ar-1 Reanalyzed Using Density Functional Theory Molecular Dynamics
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Infrared Predissociation Vibrational Spectroscopy of Li+(H2O)(3-4)Ar-0,Ar-1 Reanalyzed Using Density Functional Theory Molecular Dynamics

机译：密度泛函理论分子动力学重新分析Li +（H2O）（3-4）Ar-0，Ar-1的红外预解离振动光谱

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摘要

The experimental IR-PD (infrared predissociation) spectra of Li+(H2O)(3-4)Ar and Li+(H2O)(3-4) clusters, monitoring two different loss channels and thus different temperatures, have been reanalyzed using DFT-MD (density functional theory based molecular dynamics) simulations for finite temperature and anharmonic theoretical spectroscopy. The use of DFT-MD to calculate IR-PD spectra at low and elevated temperatures was found remarkably accurate and useful in precise structural characterization. The dynamical spectra have in particular provided the opportunity to estimate the clusters temperatures in the IR-PD experiments. The temperatures for Li+(H2O)(3-4)Ar are estimated at 50-60 K whereas Li+(H2O)(3) and Li+(H2O)(4) have been estimated at around 500-600 and 400 K, respectively.
机译：使用DFT-MD重新分析了Li +（H2O）（3-4）Ar和Li +（H2O）（3-4）团簇的实验IR-PD（红外预解离）光谱，监测了两个不同的损失通道并因此监测了不同的温度。 （基于密度泛函理论的分子动力学）模拟用于有限温度和非谐理论光谱。发现使用DFT-MD在低温和高温下计算IR-PD光谱非常精确，并且对精确的结构表征很有用。动态光谱特别为估算IR-PD实验中的团簇温度提供了机会。 Li +（H2O）（3-4）Ar的温度估计为50-60 K，而Li +（H2O）（3）和Li +（H2O）（4）的温度分别估计为500-600和400K。

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