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The infrared absorption spectrum of the gas phase neutral benzoic acid monomer and dimer

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Meijer,  Gerard
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Citation

Bakker, J. M., Aleese, L. M., Helden, G. v., & Meijer, G. (2003). The infrared absorption spectrum of the gas phase neutral benzoic acid monomer and dimer. Journal of Chemical Physics, 119(21), 11180-11185. doi:10.1063/1.1622657.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-0EAD-2
Abstract
The IR absorption spectrum of the jet-cooled benzoic acid monomer and dimer have been recorded throughout the 500–1900 cm–1 range via ion dip spectroscopy. Both spectra show a wealth of vibrational modes and the monomer spectrum is remarkably different from that of the dimer. Density functional theory calculations show quantitative agreement with the experimental data. The C–O–H out-of-plane bending vibration in the dimer is poorly reproduced in the theoretical calculations and a more accurate description of the doubly hydrogen bonded structure is therefore still needed.