A Computational Study on Closed-Shell Molecular Hexafluorides MF6 (M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF6 Molecule,ChemPhysChem

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A Computational Study on Closed-Shell Molecular Hexafluorides MF6 (M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF6 Molecule
ChemPhysChem ( IF 2.3 ) Pub Date : 2023-01-23 , DOI: 10.1002/cphc.202200903
Tim Graubner ₁ , Antti J Karttunen ₂ , Florian Kraus ₁

Affiliation

The anharmonic IR spectra of known and unknown closed-shell molecular hexafluorides MF₆ (with M=Cr, Mo, W, U, S, Se, Te, Po, Xe, Rn) were calculated at the CCSD(T)/cc-pVTZ(-PP) level of theory. The unknown NdF₆ molecule was predicted to be stable on the potential energy surface and its chemical bonds were investigated in comparison with those of UF₆ by intrinsic bond orbital analysis.

中文翻译：

闭壳分子六氟化物 MF6（M=S、Se、Te、Po、Xe、Rn、Cr、Mo、W、U）的计算研究——NdF6 分子的分子结构、非谐频率计算和预测

已知和未知闭壳分子六氟化物M F ₆（其中M =Cr、Mo、W、U、S、Se、Te、Po、Xe、Rn）的非谐红外光谱在 CCSD(T)/cc 下计算-pVTZ(-PP) 理论水平。预测未知的 NdF ₆分子在势能面上是稳定的，并通过本征键轨道分析与 UF _{6的化学键进行比较研究其化学键。}

更新日期：2023-01-23

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