title: High-accuracy theoretical thermochemistry of atmospherically important nitrogen oxide derivatives.
abstract: High-accuracy quantum chemical calculations were performed for several atmospherically important nitrogen oxide derivatives, such as HOONO, HOONO(2), NH(2)NO(2), FNO, FNO(2), FONO, FONO(2), ClNO, ClONO, ClONO(2), and ClOONO. The stable conformers of the molecules were identified, and the corresponding heats of formation (Δ(f)H(0)° and Δ(f)H(298)°) and entropy values (S(298)°) were computed. On the basis of the thermodynamic functions, equilibrium constants were also calculated for a couple of reactions with importance in the chemistry of the atmosphere. In a number of cases this study provides more reliable estimates for the investigated thermodynamic properties than those can be collected from previous reports.
authors.affiliation: Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, Budapest P.O. Box 91, H-1521 Hungary. pszakacs@mail.bme.hu
authors.forename: Péter
authors.initials: P
authors.lastname: Szakács
authors.forename: József
authors.initials: J
authors.lastname: Csontos
authors.forename: Sanghamitra
authors.initials: S
authors.lastname: Das
authors.forename: Mihály
authors.initials: M
authors.lastname: Kállay
mesh_terms: D001272:Atmosphere / Q000737:chemistry*; D009589:Nitrogen Oxides / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D009589:Nitrogen Oxides