Ab Initio and Experimental Studies of the Large-Amplitude Motion in BF2OH

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• 作者：Laurent H. Coudert ; Pablo Garcia-Fernandez ; Heinrich M&auml ; der ; Jean Demaison ; James E. Boggs
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：February 21, 2008
• 年：2008
• 卷：112
• 期：7
• 页码：1536 - 1544
• 全文大小：131K
• 年卷期：v.112,no.7(February 21, 2008)
• ISSN：1520-5215

文摘

The ground state rotational spectrum of BF₂OH was measured under high resolution by microwave Fouriertransform spectroscopy (FTMW), and the small torsional splitting could be resolved for several lines. Thissplitting was analyzed using a phenomenological model previously developed for HNO₃ [Coudert and Perrin,J. Mol. Spectrosc. 1995, 172, 352] and with the help of the geometries of the stationary points calculated abinitio. The torsional splitting was also calculated using the results of the calculations for the ground vibrationalstate, for the excited OH torsional states 9¹ and 9², and for the excited BOH bending state 4¹, and a satisfactoryagreement with available experimental data was found.