Quantum Chemical Modeling of van der Waals Complexes

I will present applications of quantum chemical ab initio methods in calculations of van der Waals (vdW) intermolecular interactions. vdW forces are important in many areas of physical chemistry. The focus will be on their interest in astrophysical modeling of abundances of selected molecular species that are present in the interstellar media (ISM) and on applications to cold chemistry. Recent advances in electronic structure methods coupled with a rapid increase of computational power allow for very precise modeling of molecule-molecule scattering. I will briefly describe fundamentals of development of potential energy surfaces (PESs) for vdW complexes and methodology of scattering calculations. The quantum scattering calculations performed with these PESs enable comparison to crossed-beam experiments of collisions between radicals such as NO(2)[1] and OH(2)[2] with other atoms or molecules. These comparisons allow to assess the quality of the PESs governing the collisional processes. I will also discuss results of joint theoretical and experimental studies of the atom-atom type Ti(3F)-He vdW complex[3] which is important in cold collisional experiments.

30 Oct 2017
215 Sharp Lab
Jacek Klos, Ph.D. University of Maryland