Diabatic potential energy surfaces are a convenient starting point for dynamics calculations of photochemical processes, and they can be calculated by the fourfold way direct diabatization scheme. Here we present an improved definition of the reference orbital for applying the fourfold way direct diabatization scheme to ammonia. The improved reference orbital is a geometry-dependent hybrid orbi...

Gearboxes are essential in mechanical drive trains for power transmission. A low noise emission and thus an optimized excitation behavior is a substantial design objective many applications terms of comfort operational safety. There exist numerous processes manufacturing gears, which all show different properties relation to the process variables and, therefore, differences resulting accuracy q...

A unified theoretical framework is presented for the isomeric excitation of 229 Th nucleus via electronic processes. These processes include nuclear by electron transition (NEET), capture (NEEC), and inelastic scattering (NEIES). Detailed calculation results on rate cross section are presented.