Intermolecular forces from density functional theory. III. A multiproperty analysis for the Ar(1S)-CO(1Σ) interaction
Intermolecular forces from density functional theory. III. A multiproperty analysis for the Ar(1S)-CO(1Σ) interaction
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密度泛函理论中的分子间力 III. Ar(1S)-CO(1Σ) 相互作用的多性质分析。
DOI：
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发表时间：
1999
期刊：
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通讯作者：
M. Cunha
中科院分区：
文献类型：
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作者：
F. Gianturco;F. Paesani;M. Laranjeira;V. Vassilenko;M. Cunha
用密度泛函理论（DFT）研究了Ar原子与CO（1 π）分子在平衡几何构型下的完全各向异性相互作用，描述了短程排斥区（及其取向各向异性）、阱区及其角度依赖性.从微扰理论的结果中加入了长程色散力，并提出了一个标度过程，以使它们与DFT数据正确匹配。计算结果与更复杂的计算结果吻合得很好，并改善了早期的经验估计。还进行了与可用的传输性质测量的广泛比较，并使用了热扩散的新实验数据[Shashkov等人，英兹菲兹Zh. 71，182（1998）]首次分析了这项工作。因此，目前的修改DFT处理的相互作用，使用正确的色散项，似乎提供了一个现实的描述…
The full anisotropic interaction between one Ar atom and the CO(1Σ) molecule treated as a rigid rotor (RR) at its equilibrium geometry is evaluated using density functional theory (DFT) to describe the short-range repulsive region (and its orientational anisotropy) as well as the well region and its angular dependence. The long-range dispersion forces are added from the results of perturbation theory and a scaling procedure is suggested for their correct matching with the DFT data. The computational results are found to agree very well with more sophisticated calculations and to improve on earlier empirical estimates. An extensive comparison with available transport property measurements is also carried out and using, among others, new experimental data for thermal diffusion [Shashkov et al., Inzh. Fiz. Zh. 71, 182 (1998)] analyzed in this work for the first time. The present modifications of DFT treatment of the interaction using the correct dispersion terms therefore appears to provide a realistic descr...