A far infrared and theoretical ab initio vibrational study of fluorosulfonic acid as monomer and cyclic dimer

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• 作者：Varetti ; E.L.
• 关键词：Fluorosulfonic acid ; Cyclic dimer ; Ab initio calculations ; Force field ; Infrared spectrum
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：1998
• 出版时间：March 30, 1998
• 年：1998
• 卷：429
• 期：1-3
• 页码：121-130
• 全文大小：468 K

文摘

Geometrical parameters and wavenumbers of the normal modes of vibration of fluorosulfonic acid (FSO₂OH) and its cyclic dimer were calculated using ab initio methods. The vibrational results were adjusted by means of scaled force fields to the complete band assignments reported in the literature for the monomer molecule and to the partial assignments known for the dimer. Besides, a description of the H-bond or intermonomer modes was obtained. The far infrared spectrum of the gaseous substance revealed a new band, due to one of the last mentioned modes.