Vol. 15, issue 04, article # 7

Zvereva N.A., Ponomarev Yu.N. Molecular complexes of water and hydrogen chloride in the atmosphere. // Atmospheric and oceanic optics. 2002. V. 15. No. 04. P. 316-320.
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We present a study of structurally nonrigid molecular complexes formed by water and hydrogen chloride molecules being the products of emissions from some chemical and metallurgic plants using theoretical ab initio methods. Equilibrium configurations of the complexes (H2O)n(HCl)m (2:2; 3:3) and positions of vibration bands are determined based on ab initio calculations of the potential energy surfaces with application of second-order Moller-Plesset perturbation theory (MP2), split-valence basis set 6-31G (d,p), and correlation-consistent basis set aug-cc-pVDZ. The data obtained are needed for assignment of IR absorption spectra and in real-time remote monitoring of these complexes that are ecologically hazardous under atmospheric conditions.