Reaction, Isomerization, and Photoabsorption Dynamics of theHOCl Molecular System in the Ground Singlet State

Bala Ramachandran is supported by a grant from the Theoretical and Computational Chemistry Program to study the reactions, isomerizations, and photoabsorption dynamics on the lowest singlet potential energy surface of the three-atom system oxygen, hydrogen, and chlorine. He will fit the three-atom potential energy surface from ab initio electronic structure calculations, use quantum wavepackets to study the dynamics of various reactions, and calculate the vibrational-rotational spectra of the stable species. This area of research will complement experimental studies relevant to the chemistry of stratospheric ozone by interpreting and predicting spectroscopic signatures of important atmospheric species. The particular system under study is also of interest due to the richness and diversity of the dynamical phenonmena that it exhibits.