Title

Interactive Tool for Visualization of Adiabatic Adjustment in APH Coordinates for Computational Studies of Vibrational Motion and Chemical Reactions

Document Type

Article

Publication Date

10-2014

Source Publication

Chemical Physics Letters

Source ISSN

0009-2614

Abstract

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

Comments

Chemical Physics Letters, Vol. 614 (October 2014): 99-103. DOI.