Ab initio molecular orbital study of XO2+ (X = F, Cl, Br, I) systems

Article Abstract:

Ab initio molecular orbital calculations were used in studying the structures and relative stabilities of the cationic forms of the halogen dioxides. The geometries and the harmonic vibrational frequencies of all possible isomers were calculated at the QCISD/6-311+G(2d) level of theory for fluorine- and chlorine-containing compounds. The effective core-potential basis sets of Hay and Wadt, modified to include a set of diffuse functions and two sets of polarization functions, were employed for bromine- and iodine-containing compounds.

Ozone layer depletion, Halogens, Halogen elements

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Combined ab initio computational and statistical investigation of a model C- H...O hydrogen bonded dimer as occurring in 1,4-benzoquinone

Article Abstract:

The C-H...O hydrogen dimer pattern of the fragment O = C-C(=C)-H as occurring in 1,4-benzoquinone were studied by performing ab initio molecular orbital calculations. A statistical analysis of published crystal structures containing this dimer were combined with the computations. The optimal geometry obtained at the SCF + MP2 level of theory was very close to the mean geometry observed in crystals. All the dimer geometries observed in crystals were in the low-energy region of the potential energy surface.

Models, Hydrogen bonding, Hydrogen bonds

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