the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...

The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...

The title isotypic complexes, bis-[μ-5,6-bis-(pyridin-2-yl)pyrazine-2,3-di-carboxylato]-κ4N1,O2,N6:O3;κ4O3:N1,O2,N6-bis-[di-aqua-manganese(II)] tetra-hydrate, [Mn2(C16H8N4O4)2(H2O)4]·4H2O, (I), and bis-[μ-5,6-bis-(pyridin-2-yl)pyrazine-2,3-di-carboxyl-ato]-κ4N1,O2,N6:O3;κ4O3:N1,O2,N6-bis-[di-aqua-iron(II)] tetrahydrate, [Fe2(C16H8N4O4)2(H2O)4]·4H2O, (II), are, respectively, the mangan-ese(II) a...

In this paper, the performance of the operational Level 2 MIPAS processor for offline data (versions 4.61 and 4.62) in the presence of cloud is examined. Using simulations of typical cloud scenarios, based on MIPAS cloud statistics for the tropics, the impact of varying cloud influence at 12 km and the tangent altitude above (i.e. 15 km) is investigated. It is found that with increased cloud pr...

Hydrogen peroxide exalts the reactivity of aqueous ozone by reasons that remain obscure. Should H2O2 enhance free radical production, as it is generally believed, a chain mechanism propagated by (.OH/.O2-) species would account for O3 decomposition rates in neat H2O, HR-O3, and in peroxone (O3 + H2O2) solutions, HPR-O3. We found, however, that: (1) the radical mechanism correctly predicts HR-O3...

The H2O splitting mechanism is a very attractive alternative used in electrochemistry for the formation of O3. The most efficient catalysts employed for this reaction at room temperature are SnO2-based, in particular the Ni/Sb-SnO2 catalyst. In order to investigate the H2O splitting mechanism density functional theory (DFT) was performed on a Ni/Sb-SnO2 surface with oxygen vacancies. By calcula...

The five manganese-containing, Keggin-based tungstosilicates [Mn(II)3(OH)3(H2O)3(A-α-SiW9O34)](7-) (1), [Mn(III)3(OH)3(H2O)3(A-α-SiW9O34)](4-) (2), [Mn(III)3(OH)3(H2O)3(A-β-SiW9O34)](4-) (3), [Mn(III)3Mn(IV)O3(CH3COO)3(A-α-SiW9O34)](6-) (4), and [Mn(III)3Mn(IV)O3(CH3COO)3(A-β-SiW9O34)](6-) (5) were synthesized in aqueous medium by interaction of [A-α-SiW9O34](10-) or [A-β-SiW9O34H](9-) with eit...

We measured column abundances of HF, HCl, O3, HNO3, and H2O on the NASA DC-8 during the AASE II campaign, using thermal emission spectroscopy. We made multiple traversals of the Arctic vortex and surroundings. Using HF as a tracer, we remove the effects of subsidence from the measured column abundances; perturbations in the resulting column abundances are attributed to chemical processing. We f...

Coupled cluster CCSD(T) calculations using the aug-cc-pVQZ basis set were performed on structures and energies of complexes O3-HF, O3-HCl, O3-OH, O3-H2, O3-N2, O3-CO, O3-O2, O3-F2, O3-Cl2, O3-ClF. Most have Cs symmetry, with symmetry plane being ozone (for hydrogen bonded O3-HF to O3-OH for halogen O3-Cl2 O3-ClF) or perpendicular most others). Dissociation De range from 718 1137 cm−1 O3-HCl com...