In this project in the Theoretical and Computational Program of the Chemistry Division, Professor Secrest will develop and apply new theoretical methods to describe how molecules change the way in which they rotate and vibrate upon collidng with each other. The PI will develop highly accurate representations for the rotational channels which are present in a collision involving molecules other than isotopes of hydrogen, by improving the coupled states and infinite order sudden approximations. He will also investigate new approaches for finding the proper mode structure for representing the vibrational degrees of freedom.
