CNO (-) (H 2 O) n $$ {\mathbf{CNO}}^{left(\hbox{-} \right)}{left({\mathbf{H}}_{\mathbf{2}}\mathbf{O}}\right)}_{\mathbf{n}} 的能量学和光谱学研究$$ 簇和异构体的温度依赖性:基于平行回火和量子化学方法组合配方的方法。

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Pulak Naskar, Srijeeta Talukder
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引用次数: 0

摘要

与若干弱相互作用相关联的系统在很窄的能量范围内支持大量的稳定结构。通常情况下,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同分异构体。因此,在这项工作中,我们在 CNO (-) (H 2 O) n $$ {\mathrm{CNO}}^{left(\hbox{-} \right)}{left({\mathrm{H}}_2\mathrm{O}\right)}_n $$ 系统的量子化学表面上执行了随机搜索技术,即并行回火,在 n = 1 $$ n=1 $$ -8 条件下生成了全局最小值以及多个局部最小值异构体。红外光谱可作为识别此类系统的指纹特征。因此,红外光谱特征也包含在这项工作中。我们还计算了垂直分离能,以获得关于中心阴离子周围几个球中水分子数量的明确信息。此外,在实际实验中,不仅是全局异构体,局部最小异构体在确定特定物理可观测属性的平均值方面也起着重要作用。因此,我们确定了所有评估结构在 20K 至 400K 温度范围内的相对构象群。为了进一步了解相变行为,我们还计算了不同尺寸的构象热容。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Energetics and spectroscopic studies of 
         
            
               
                  CNO
               
               
                  (-)
               
            
            
               
                  (H
               
               
                  2
               
            
            
               
                  O)
               
               
                  n
               
            
          clusters and the temperature dependencies of the isomers: An approach based on a combined recipe of parallel tempering and quantum chemical methods

Energetics and spectroscopic studies of CNO (-) (H 2 O) n clusters and the temperature dependencies of the isomers: An approach based on a combined recipe of parallel tempering and quantum chemical methods

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.

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来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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