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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Analysis of I(2)(center dot)(center dot-)nCO(2) Clusters (n=1-10): A First Principle Study on Microsolvation
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Vibrational Analysis of I(2)(center dot)(center dot-)nCO(2) Clusters (n=1-10): A First Principle Study on Microsolvation

机译：I（2）（中心点）（中心点）nCO（2）团簇（n = 1-10）的振动分析：微溶剂化的第一个原理研究

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摘要

Structure, stability, and vibrational IR and Raman spectra of I(2)(center dot)(center dot-)nCO(2) clusters (n = 1-10) are reported based on first-principle electronic structure calculations. Several close-lying minimum energy structures are predicted for these solvated clusters following the quasi Newton-Raphson procedure of geometry optimization. Search strategy based on Monte-Carlo simulated annealing is also applied to find out the global minimum energy structures of these clusters. Successive addition of solvent CO2 molecules to the negatively charged diatomic solute, I-2(center dot-), is fairly symmetrical. Energy parameters of these solvated clusters are calculated following second-order Moller-Plesset perturbation (MP2) as well as coupled cluster theory with 6-311+G(d) set of basis function (I atom is treated with 6-311G(d) set of basis function). The excess electron in these solvated clusters is observed to be localized mainly over the two I atoms. Average interaction energy between the anionic solute, I-2(center dot-), and a solvent CO2 molecule is similar to 129 meV in I(2)(center dot)(center dot-)nCO(2) clusters, and the average interaction energy between two solvent CO2 molecules is similar to 85 meV in the case of neutral (CO2)(n) clusters at MP2 level of theory. IR spectra show similar features in all these solvated clusters, depicting a strong band at similar to 2330 cm(-1) for C-O stretching and a weak band at similar to 650 cm(-1) for CO2 bending modes. Degeneracy of the bending mode of a free solvent CO2 unit gets lifted when it interacts with the charged Solute I-2(center dot-) to form a molecular cluster because of the change in structure of solvent CO2 units. The vibrational band at the bending region of CO2 in the Raman spectra of these anionic clusters shows a characteristic feature for the formation of I-2 center dot-(center dot)nCO(2) clusters showing a Raman band at similar to 650 cm(-1).
机译：基于第一性原理电子结构计算，报告了I（2）（中心点）（中心点）nCO（2）簇（n = 1-10）的结构，稳定性以及振动IR和拉曼光谱。遵循几何优化的拟Newton-Raphson程序，为这些溶剂化簇预测了几个紧密的最小能量结构。基于蒙特卡洛模拟退火的搜索策略也被应用于找出这些簇的全局最小能量结构。连续将溶剂CO2分子添加到带负电的双原子溶质I-2（中心点）中是相当对称的。这些溶剂化簇的能量参数是根据二阶Moller-Plesset摄动（MP2）以及具有6-311 + G（d）基本函数集的耦合簇理论计算的（I原子经过6-311G（d）处理）基本功能集）。观察到这些溶剂化簇中的过量电子主要位于两个I原子上。阴离子溶质，I-2（中心点）和溶剂CO2分子之间的平均相互作用能类似于I（2）（中心点）（中心点）nCO（2）簇中的129 meV，在理论MP2级别的中性（CO2）（n）团簇的情况下，两个溶剂CO2分子之间的相互作用能类似于85 meV。红外光谱在所有这些溶剂化簇中均显示出相似的特征，对于C-O拉伸，显示出类似于2330 cm（-1）的强带，对于CO2弯曲模式，显示出类似于650 cm（-1）的弱带。当游离的溶剂CO2单元与带电的Solute I-2（中心点）相互作用形成分子簇时，游离溶剂的CO2单元的弯曲模式的退化就会增强，这是由于溶剂CO2单元结构的变化。这些阴离子团簇的拉曼光谱中CO2弯曲区域的振动带显示了形成I-2中心点-（中心点）nCO（2）团簇的特征，该团簇的拉曼谱带类似于650 cm（ -1）。

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