Electronic Structure Calculations

  • 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 the interaction between ammonia and sulfur dioxide (triplet states), the pyrosulfate ion (geometry and vibrations), and some analogous compunds having the same bridging structure.
The calculations apply SCF, MCSCF, CI and
perturbation methods using the program systems Gaussian-98 and MOLCAS version 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 date01/01/199931/12/1999