Found 3 document(s)
Page 1 of 1
-
This study investigates velocity adjustment directions after hoppings in surface hopping dynamics. Using fulvene and a protonated Schiff base (PSB4) as case studies, we investigate the population decay and reaction yield...
-
Ultrafast (sub-picosecond) internal conversion can occur between electronic states without energetically accessible conical intersections. For that, the molecule must remain in a region of at least weak nonadiabatic coup...
-
The problem associated with the zero-point energy (ZPE) leak in classical trajectory calculations is well known. Since ZPE is a manifestation of the quantum uncertainty principle, there are no restrictions on energy duri...