A diabatic electronic state system to describe the internal conversion of azulene

A diabatic system of two electronic potential energy surfaces as well as the coupling between them is presented. The system is to be used to study the dynamics of the S1 \ue2\u86\u92 S0 internal conversion of azulene and is based on single point calculations of the minima of the two surfaces and a dipole-quadrupole (DQ) diabatization. Based on this, a couple of harmonic diabatic surfaces together with a linear coupling surface have been devised. Some preliminary dynamics results are shown

Kinetics and Mechanisms of the Oxidation of Gaseous Sulfur Compounds

The problems associated with global climate change in general, and acid rain in particular, have led to a great deal of research on the atmospheric and combustion chemistry of sulfur. Developments over the last decade have led to significant progress in our understanding of the kinetics and mechanisms of the atmospheric oxidation chemistry of natural and anthropogenic sulfur. Rather less effort, however, has been placed on developing an understanding of sulfur combustion kinetics; the emphasis of mitigation research has instead been placed on removal of sulfur from fuels or development of scrubbing techniques to remove SO2 from stack gases