Application of the moving boundary truncation method to reactive scattering: H + H2, O + H2, O + HD.
The moving boundary truncation (MBT) method is a time-dependent adaptive method that can significantly reduce the number of grid points needed to perform accurate wave packet propagation while maintaining stability. This work presents a more robust variation of the method. Significant improvements have been made that allow the MBT method to be applied to any potential energy surface and used with any propagation method. The new variation of MBT is applied to the collinear H + H(2) reaction (using a LEPS potential) to demonstrate the stability and accuracy. Reaction probabilities are calculated for the three-dimensional nonrotating O((3)P) + H(2) and O((3)P) + HD reactions to demonstrate that the MBT can be used with a variety of numerical propagation techniques.
Pettey
Lucas R
LR
Institute for Theoretical Chemistry and Department of Chemistry and Biochemistry, The University of Texas, Austin, Texas 78712, USA.
Wyatt
Robert E
RE