Related Experiment Video
Updated: Jun 27, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
Application of the moving boundary truncation method to reactive scattering: H + H2, O + H2, O + HD
Lucas R Pettey1, Robert E Wyatt
1Institute for Theoretical Chemistry and Department of Chemistry and Biochemistry, The University of Texas, Austin, Texas 78712, USA.
Abstract:
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.
More Related Videos
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
10:28Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Related Concept Videos
Reflection of Waves
Electrostatic Boundary Conditions
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
Atomic Absorption Spectroscopy: Atomization Methods
Boundary Conditions: Lossless Lines
At the receiving end, the boundary condition states that the voltage equals the product of the receiving-end impedance and current. This relationship is expressed as a function of the incident and...
Boundary Conditions for Current Density
Electrostatic Boundary Conditions in Dielectrics
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity.