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H 2 O−N 2 collision-induced absorption band intensity in the region of the N 2 fundamental: ab initio investigation of its temperature dependence and comparison.

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Presentation on theme: "H 2 O−N 2 collision-induced absorption band intensity in the region of the N 2 fundamental: ab initio investigation of its temperature dependence and comparison."— Presentation transcript:

1 H 2 O−N 2 collision-induced absorption band intensity in the region of the N 2 fundamental: ab initio investigation of its temperature dependence and comparison with laboratory data by Yu. I. Baranov, I. A. Buryak, S. E. Lokshtanov, V. A. Lukyanchenko, and A. A. Vigasin Philosophical Transactions A Volume 370(1968): June 13, 2012 ©2012 by The Royal Society

2 Notation of intermolecular coordinates. Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society

3 Radial dependence of the potential energy in geometry: ϕ =0°, θ1=45°, ψ=0°, θ2=0° (close to global minimum) calculated with CCSD(T) method using aug-cc-pV(D,T)Z (light and dark grey lines) basis sets and extrapolation to CBS (black solid line) limit. Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society

4 H2O−N2 second cross virial coefficient obtained in our calculations and in Tulegenov et al. [6] compared with experimental data (triangles). Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society

5 Radial dependence of the H2O−N2 induced dipole (as calculated at aug-cc-pVTZ CCSD(T) level, heavier lines) at representative angular geometries and three values of N−N bond length. Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society

6 Water vapour–nitrogen continuum profile at 352 K (heavier line) and the MT_CKD model (grey line). Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society

7 The residual absorption profile (ΔCf=Cf – background; see figure 5) showing the N2 collision- induced absorption fundamental band induced by H2O. Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society

8 Temperature variations of the integrated intensity of the N2 fundamental band induced by interaction with H2O. Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society

9 Temperature variations of the integrated intensity of the N2 collision-induced fundamental in pure nitrogen (from Lokshtanov et al. [11], theoretical curve is slightly corrected after renewed integration procedure, experimental points refer to earlier studi... Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society

10 Frequency shift in N2 perturbed by H2O (a) and effective rotational constant of H2O−N2 pairs (b) averaged over thermally excited ensemble. Yu. I. Baranov et al. Phil. Trans. R. Soc. A 2012;370: ©2012 by The Royal Society


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