Electron diffraction analysis for the molecules with degenerate large amplitude motions: Intramolecular dynamics in arsenic pentafluoride

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• 作者：Igor V. Kochikov^a ; Dmitry M. Kovtun^a ; ^b ; Yury I. Tarasov^b ; ^{tarasov@phys.chem.msu.ru}
• 关键词：Molecular structure and dynamics ; Pseudorotation ; Equilibrium molecular structure ; LAM ; Arsenic pentafluoride ; Electron diffraction ; Quantum chemistry ; CCSD(T)
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 March 2017
• 年：2017
• 卷：1132
• 期：Complete
• 页码：139-148
• 全文大小：1962 K
• 卷排序：1132

文摘

There exists a noticeable disagreement in GED and QC structural parameters in AsF5. A new structural analysis of the experiment of Clippard & Bartell was undertaken. Modern LAM approach incorporating QC and spectroscopic information was applied. The results of the analysis prove the internal insufficiency of the experimental data. Reduction of 2D degenerated dynamics of pseudorotation to 1D problem is described.