On the SmCo Dimer: A Detailed Density Functional Theory Analysis

Huseyin Oymak; Sakir Erkoc

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On the SmCo Dimer: A Detailed Density Functional Theory Analysis

机译：关于m钴二聚体：详细的密度泛函理论分析

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Making use of 21 different exchange-correlation functionals, we performed density functional theory calculations, within the effective core potential level, to investigate some spectroscopic and electronic features of the SmCo dimer in its ground state. A particular emphasis was placed on the (spin) multiplicity of SmCo. Most of the functionals under discussion unanimously agreed that the multiplicity of SmCo should be 10. It was observed that the nature of interaction between Sm and Co atoms to form the SmCo dimer can be described, to a good approximation, by a Lennard-Jones curve. For the multiplicity value 10, the binding energy De was seen to be in the range 1.08-1.77 eV, while the equilibrium separation distance and the fundamental frequency were found to be re ) 2.975 ( 0.035 A and ωe ) 120 ( 10 cm-1, respectively.

机译：利用21种不同的交换相关函数，我们在有效核心势能范围内进行了密度泛函理论计算，以研究SmCo二聚体在其基态下的一些光谱学和电子学特征。特别强调了S钴的（自旋）多重性。讨论中的大多数功能都一致同意SmCo的多重度应为10。观察到，可以通过Lennard-Jones曲线很好地近似地描述了Sm和Co原子之间形成SmCo二聚体的相互作用的性质。。对于多样性值10，发现结合能De在1.08-1.77 eV的范围内，而发现平衡分离距离和基频为re）2.975（0.035 A和ωe）120（10 cm-1），分别。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第4期|共9页
作者
Huseyin Oymak; Sakir Erkoc;
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正文语种 eng
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SmCo Dimer; Detailed Density Functional Theory Analysis; ground state;

机译：m钴二聚体;详细密度泛函理论分析;基态;

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On the SmCo Dimer: A Detailed Density Functional Theory Analysis

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