The motion of spectator quarks in decay of a beauty hadron is a nonperturbative effect which can usually be neglected. We find that the motion in some decay channels, which contribute total decay widths of beauty hadrons, can not be neglected. The contributions from these decay channels to decay widths are proportional to certain averages of the squared inverse of the momentum carried by a spec...

The influence of spectator ligand bite angle and the twist angle of the carbene on the reductive elimination of N-heterocyclic carbenes (NHCs) from palladium bis-phosphine complexes has been investigated using density functional theory. The spectator bite angle was found to have a significant influence on both the activation energy (E(act)) and the enthalpy of reaction. Widening of the bite ang...

The addition of Ph(2)Zn to aldehydes has been investigated by DFT calculations. The experimentally observed increase in enantioselectivity upon addition of Et(2)Zn to the reaction mixture is rationalized from calculations of all isomeric transition states. Spectator ethyl groups in the transition state do not lower the intrinsic activation barrier, but instead increase it. In the presence of a ...

Following atomic photoionization, the abrupt change in potential can lead to secondary ionization of an outer-shell electron in a phenomenon known as shake-off, a process which gives rise to the asymmetric Kα profile and satellite lines. Investigation of chemical effects and relativistic quantum mechanics requires a theoretical determination of these satellite intensities; however, existing the...