The (CH2)2O鈭扝2O Hydrogen Bonded Complex. Ab Initio Calculations and Fourier Transform Infrared Spectroscopy from Neon Matrix and a New Supersonic Jet Experiment Couple

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• 作者：M. Cirtog ; P. Asselin ; P. Soulard ; B. Tremblay ; B. Madebe虁ne ; M. E. Alikhani ; R. Georges ; A. Moudens ; M. Goubet ; T. R. Huet ; O. Pirali ; P. Roy
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：March 31, 2011
• 年：2011
• 卷：115
• 期：12
• 页码：2523-2532
• 全文大小：956K
• 年卷期：v.115,no.12(March 31, 2011)
• ISSN：1520-5215

文摘

A series of hydrogen bonded complexes involving oxirane and water molecules have been studied. In this paper we report on the vibrational study of the oxirane鈭抴ater complex (CH₂)₂O鈭扝₂O. Neon matrix experiments and ab initio anharmonic vibrational calculations have been performed, providing a consistent set of vibrational frequencies and anharmonic coupling constants. The implementation of a new large flow supersonic jet coupled to the Bruker IFS 125 HR spectrometer at the infrared AILES beamline of the French synchrotron SOLEIL (Jet-AILES) enabled us to record first jet-cooled Fourier transform infrared spectra of oxirane鈭抴ater complexes at different resolutions down to 0.2 cm^鈭?. Rovibrational parameters and a lower bound of the predissociation lifetime of 25 ps for the v(OH)_b = 1 state have been derived from the rovibrational analysis of the 谓(OH)_b band contour recorded at respective rotational temperatures of 12 K (Jet-AILES) and 35 K (LADIR jet).