Energetics and spectroscopic studies of CNO(-)(H2O)n clusters and the temperature dependencies of the isomers: An approach based on a combined recipe of parallel tempering and quantum chemical methods,Journal of Computational Chemistry

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Energetics and spectroscopic studies of CNO(-)(H2O)n clusters and the temperature dependencies of the isomers: An approach based on a combined recipe of parallel tempering and quantum chemical methods
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-08-16 , DOI: 10.1002/jcc.27480
Pulak Naskar ₁ , Srijeeta Talukder ₂

Affiliation

A system associated with several number of weak interactions supports numerous number of stable structures within a narrow range of energy. Often, a deterministic search method fails to locate the global minimum geometry as well as important local minimum isomers for such systems. Therefore, in this work, the stochastic search technique, namely parallel tempering, has been executed on the quantum chemical surface of the

{CNO}^{(-)} {(H}_{2} {O)}_{n}

system for

n = 1

–8 to generate global minimum as well as several number of local minimum isomers. IR spectrum can act as the fingerprint property for such system to be identified. Thus, IR spectroscopic features have also been included in this work. Vertical detachment energy has also been calculated to obtain clear information about number of water molecules in several spheres around the central anion. In addition, in a real experimental scenario, not only the global but also the local minimum isomers play an important role in determining the average value of a particular physically observable property. Therefore, the relative conformational populations have been determined for all the evaluated structures for the temperature range between 20K and 400K. Further to understand the phase change behavior, the configurational heat capacities have also been calculated for different sizes.

中文翻译：

CNO（-）（H2O）n 团簇的能量学和光谱学研究以及异构体的温度依赖性：一种基于平行回火和量子化学方法组合配方的方法

与多个弱相互作用相关的系统在狭窄的能量范围内支持大量稳定的结构。通常，确定性搜索方法无法找到此类系统的全局最小几何结构以及重要的局部最小异构体。因此，在这项工作中，在

n = 1

{CNO}^{（-）} {（H}_{2} {O）}_{n}

执行了随机搜索技术，即平行回火–8 生成全局最小值以及多个局部最小值异构体。红外光谱可以充当要识别的此类系统的指纹属性。因此，IR 光谱特征也包含在这项工作中。还计算了垂直分离能，以获得有关中心阴离子周围几个球体中水分子数量的明确信息。此外，在实际实验场景中，不仅全局最小异构体，而且局部最小异构体在确定特定物理可观察属性的平均值方面也起着重要作用。因此，已经确定了 20K 和 400K 之间温度范围内所有评估结构的相对构象种群。为了进一步了解相变行为，还计算了不同尺寸的配置热容。

更新日期：2024-08-16

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