Theoretical calculation of strong complex formation by the HO/sub 2/ radical: HO/sub 2/. H/sub 2/O and HO/sub 2/. NH/sub 3/

Journal Article · Thu Aug 26 04:00:00 EDT 1976 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100559a018· OSTI ID:7339487

Hamilton, Jr, E J; Naleway, C A

Exploratory ab initio calculations using a minimal basis set support the existence of the HO/sub 2/.H/sub 2/O and HO/sub 2/.NH/sub 3/ complexes, as proposed earlier by experiment. For the minimum energy configurations having HO/sub 2/ as the H donor within a linear H-bond structure, electronic stabilization energies of 9.1 and 12.0 kcal/mole are calculated for HO/sub 2/.H/sub 2/O and HO/sub 2/.NH/sub 3/, respectively, compared with 5.3 kcal/mole for (H/sub 2/O)/sub 2/. Values of ..delta..H/sup 0/ and ..delta..S/sup 0/ for the complex formations are estimated and found consistent with available experimental data. A plausible model is proposed to explain the reactivity of these complexes. These calculations indicate that in the troposphere a significant fraction of the HO/sub 2/ is complexed with H/sub 2/O.

• Research Organization: Argonne National Lab., IL
• OSTI ID: 7339487
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 80:18; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AMMONIA
CHEMICAL REACTIONS
COMPLEXES
EARTH ATMOSPHERE
ENERGY
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
HYDROPEROXY RADICALS
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
RADICALS
STABILITY
THERMODYNAMIC PROPERTIES
TROPOSPHERE
WATER