Study of the total reactive dynamics of the H + DCl reaction within the framework of the quantum approach

Ab initio calculations of F-H-Br system with linear geometry

“…A special effect comes from 1 2 B1 state due to the vdW well. As shown in work 16 , its presence can quantitatively change the system behavior. Therefore the full reactive dynamics for this system implies non-adiabatic study on two coupled PESs.…”

“…Stronger vdW well for Br-HF complex is due to larger bromine atom size. The presence of such vdW wells significantly influences reaction dynamics 16 .…”