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Structural and spectroscopic studies of iodine dimer radical anion hydrated clusters: an approach using a combination of stochastic and quantum chemical methods

机译:碘二聚体远离阴离子水合簇的结构和光谱研究:一种使用随机和量子化学方法组合的方法

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In this communication we would like to explore the idea of obtaining structures and IR spectral features of I _(2) ~(?) (H _(2) O) _( n ) cluster with n = 2 to 6. The approach taken up by us is a two tire one with initial good quality pre-optimized structures being found out by exploring a suitably constructed empirical potential energy surface and using the stochastic optimizer simulated annealing to explore the surface. These structures are then further refined using quantum chemical calculation to obtain the final structure and the IR spectra. We clearly show that the initial pre-optimization can indeed pave the way for quick and better convergence on subsequent quantum chemical refinement. To give credence to our effort we have also shown the evolutionary trend in vertical detachment energy (VDE) as a function of cluster size.
机译:在此通信中,我们希望探索获得I _(2)〜(?)(H _(2)o)(h _(2))_(n)群集的结构和IR光谱特征的想法与n = 2至6.采取的方法由我们是一个两个轮胎,通过探索适当构造的经验潜在能量表面并使用随机优化器模拟退火来探索表面来发现初始优质的质量预优化结构。然后使用量子化学计算进一步改进这些结构以获得最终结构和IR光谱。我们清楚地表明,初始化的预优化可以确实可以在随后的量子化学精制上快速而更好地融合。为了给予我们的努力,我们还在簇大小的函数中表明了垂直分离能量(VDE)的进化趋势。

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