Calculation of the Electronic Structures of Molecules

  • Johansen, Helge (Project Manager)

Project Details


Detailed calculations of molecular electronic structures with emphasis on bonding, spin-density, catalytic activity, geometry, and spectroscopic properties. Targets for the investigations are small organic and inorganic molecules as well as transition metal complexes. Recent studies include (Cu(H2O)6)2+, the interaction between ammonia and sulfur dioxide (triplet states), the pyrosulfate ion (geometry and vibrations), and some compounds containing NO-radicals (spin-density and ESR). The calculations apply SCF, MCSCF, CI and perturbation methods using the program systems Gaussian-94 and MOLCAS versions 3 and 4 as well as locally developed programs.
The project is partly financed by a grant from The Danish Natural Sciences Research Council (SNF).
Effective start/end date01/01/199831/12/1998