Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions

摘要: Abstract The adiabatically-adjusting principal-axes hyperspherical (APH) coordinates reviewed in this letter are one of the best coordinate sets developed for computational treatment spectroscopy and dynamics triatomic molecules. Unfortunately, it is not so easy to understand interpret them, compared other simpler coordinates, like valence or Jacobi coordinates. To address issue, we a desktop application called APHDemo. This tool visualizes process adjustment APH shape molecule during molecular vibrations chemical reaction, helps their physical meaning without going into complicated math.