首页> 外文期刊>Bulletin of the Korean Chemical Society >The Improved Deformed Exponential-type Potential Energy Model for N2, NI, ScI, and RbH Diatomic Molecules
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The Improved Deformed Exponential-type Potential Energy Model for N2, NI, ScI, and RbH Diatomic Molecules

机译:N2,Ni,SCI和RBH硅藻分子改进的变形指数型势能模型

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摘要

The dissociation energy and the equilibrium bond length have been employed as explicit parameters to obtain an improved version of the deformed exponential-type potential (IDEP). The potential parameters have been defined in terms of the molecular parameters. The IDEP has been used to model an inter-nuclear interaction potential curves for different electronic states of dinitrogen, nitrogen monoiodide, scandium monoiodide, and rubidium hydride molecules. Also, we have obtained the average absolute deviations of the IDEP from the experimental Rydberg-Klein-Rees (RKR) data points of the dissociation energy for the selected diatomic molecules. This study has shown to be highly relevant to the study of thermodynamic and thermochemical functions of diatomic molecules since the IDEP is considered efficient for the description of potential energy interaction.
机译:解离能和平衡键长度被用作显式参数,以获得变形指数型电位(IDEP)的改进版本。 在分子参数方面已经定义了潜在参数。 IDEP已被用于模拟用于不同电子状态的二煤,氮单碘化钪,单碘化钪和铷氢化物分子的不同电子状态的核相互作用曲线。 此外,我们已经从Selected硅藻分子的解离能的实验rydberg-klein-Rees(RKR)数据点获得了IDEP的平均绝对偏差。 该研究表明,由于IDEP被认为是有效的潜在能量相互作用,因此与硅藻分子的热力学和热化学功能的研究高度相关。

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