With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Bacic plans to develop methodologies for the accurate quantum mechanical treatment of rotating, vibrating molecules. Accurate quantum descriptions of various static and dynamic properties of highly rovibrationally excited floppy molecules will be developed, with emphasis on strong coupling between the high-J rotation and anharmonic large amplitude vibrations for three- and four-atom molecules. Also to be performed are quantum studies of laser-induced isomerization in realistic multi-mode systems, by following the time evolution of the initial state, and a quantum 3D treatment of the photodissociation of highly vibrationally excited triatomic molecules.
