H2O–N2 collision-induced absorption band intensity in the region of the N2 fundamental: Ab initio investigation of its temperature dependence and comparison with laboratory dataстатья

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[1] H2o–n2 collision-induced absorption band intensity in the region of the n2 fundamental: Ab initio investigation of its temperature dependence and comparison with laboratory data / Y. I. Baranov, I. A. Buryak, S. E. Lokshtanov et al. // Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. — 2012. — Vol. 370. — P. 2691–2709. The present paper aims at ab initio and laboratory evaluation of the N(2) collision-induced absorption band intensity arising from interactions between N(2) and H(2)O molecules at wavelengths of around 4 μm. Quantum chemical calculations were performed in the space of five intermolecular coordinates and varying N–N bond length using Møller-Plesset perturbation and CCSD(T) methods with extrapolation of the electronic energy to the complete basis set. This made it possible to construct the intermolecular potential energy surface and to define the surface of the N–N dipole derivative with respect to internal coordinate. The intensity of the nitrogen fundamental was then calculated as a function of temperature using classical integration. Experimental spectra were recorded with a BOMEM DA3-002 FTIR spectrometer and 2 m base-length multipass White cell. Measurements were conducted at temperatures of 326, 339, 352 and 363 K. The retrieved water-nitrogen continuum significantly deviates from the MT_CKD model because the relatively strong nitrogen absorption induced by H(2)O was not included in this model. Substantial uncertainties in the measurements of the H(2)O-N(2) continuum meant that quantification of any temperature dependence was not possible. The comparison of the integrated N(2) fundamental band intensity with our theoretical estimates shows reasonably good agreement. Theory indicates that the intensity as a function of temperature has a minimum at approximately 500 K. [ DOI ]

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