Properties of the excited states of tris(2,2'—bipyridine) and tris(l,lO—phenanthroline) complexes of chromium(III), iron(II), ruthenium(II), osmium(II), rhodium(III), and iridium(III) are described. The electron transfer reactions of the ground and excited states are discussed and interpreted in terms of the driving force for the reaction and the distortions of the excited states relative to th...

In the search for carriers of the diffuse interstellar bands (DIBs), a nearly ubiquitous, as-of-yet unattributed interstellar absorption spectrum, new theories are being proffered to explain this astronomical phenomenon. One of these is that rarely occurring excited states of anions may be responsible for some of these features. Using state-of-the-art quantum chemical techniques we examine near...

Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...