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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Exploring structures and energetics of large OCS clusters by correlated methods
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Exploring structures and energetics of large OCS clusters by correlated methods

机译：用相关方法探索大型OCS集群的结构和能量学

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摘要

An extensive minima search based on accurate estimation of binding energies in (OCS)_n clusters for n = 2-5 is carried out employing MP2 and CCSD(T) levels of theory. Features of the molecular electrostatic potential of the OCS monomer are utilized for building the laterally shifted and linear aggregates of OCS. Trial structures generated through cluster building algorithm are subjected to geometry optimization at MP2 level using aug-cc-pvTZ (TZ) basis set. Molecular tailoring approach (MTA)-based single-point energies at MP2/QZ and CCSD(T)/TZ levels are calculated for the estimation of binding energy at complete basis set (CBS) limit. For a comparative study, benchmark calculations employing the dispersion-corrected B2PLYPD functional with TZ basis set are effected. The resulting geometrical parameters from which are found to be in excellent agreement with the experimental findings. With increasing cluster size, the calculated vibrational frequency at the MP2/DZ level of theory shows a substantial blue shift for the asymmetric C-O stretch. The results from the present study clearly bring out the feasibility of carrying out ab initio calculations on large-sized clusters on limited hardware with a minimal loss of accuracy.
机译：利用MP2和CCSD（T）的理论水平，对n = 2-5的（OCS）_n团簇中的结合能进行了精确估计，从而进行了广泛的极小搜索。 OCS单体的分子静电势的特征用于构建OCS的横向移动和线性聚集体。通过簇构建算法生成的试验结构使用aug-cc-pvTZ（TZ）基集在MP2级别进行几何优化。计算分子在MP2 / QZ和CCSD（T）/ TZ水平上基于分子剪裁方法（MTA）的单点能量，以估计在完整基集（CBS）极限下的结合能。为了进行比较研究，进行了使用带有TZ基集的色散校正B2PLYPD功能的基准计算。从中发现的所得几何参数与实验结果非常吻合。随着簇大小的增加，理论上MP2 / DZ级别的计算振动频率显示出非对称C-O拉伸的明显蓝移。本研究的结果清楚地表明了在有限的硬件上以最小的精度损失对大型集群进行从头计算的可行性。

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