Abstract

Gold and silver complexes with cyanide, thiocyanate, and thiosulfate ions have been considered. The potential energy surfaces of sorption complexes are shown. Quantum-chemical calculations of gold and silver complexes have been performed by the PM6 semi-empirical method as part of MOPAC. For eleven gold compounds, sets of potential energies have been obtained for various combinations. The potential energies for silver complexes have been calculated. As a result, data on the behavior of complex ions during sorption on anion exchange resin, the presence of energy minima, the pathways of the reaction, more accurate values of the binding energy, or the absence of sorption interaction in the system have been refined. Consideration of the sorption of gold and silver complexes from the classical standpoint of chemical kinetics made it possible to evaluate the activation energy and the nature of the interaction during the process. The thermodynamic parameters of the studied chemical processes have been calculated.

中文翻译：

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金和银溶剂化物配合物的热力学和结构特征的计算

摘要

已经考虑了具有氰化物，硫氰酸根和硫代硫酸根离子的金和银配合物。显示了吸附复合物的势能面。金和银配合物的量子化学计算已通过PM6半经验方法作为MOPAC的一部分进行。对于十一种金化合物，已经获得了各种组合的势能集。已经计算出了银络合物的势能。结果，完善了有关阴离子交换树脂吸附过程中复合离子的行为，最小能量的存在，反应途径，结合能的更准确值或系统中不存在吸附相互作用的数据。 。从经典的化学动力学角度考虑金和银配合物的吸附，可以评估活化能和过程中相互作用的性质。已计算出所研究化学过程的热力学参数。