What is it about?
A N‐dimensional switch function is presented in order to resolve continuity problems in transitions between functions. As an example, results of a collision trajectory calculation for H2 + OH → H3O are presented, showing smooth transition in the potential energy, leading to conservation in the total energy. Calculations for a hydrogen combustion system from 1000 K up to 4000 K shows a variation of 0.012% when compared to the total energy of the system.
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Why is it important?
N‐dimensional switch function can be applied to a variety of functions where smooth transitions are required.
Perspectives
The procedure applied here will be widely used in Potential Energy Surfaces, namely in the transition between the short and long range forces.
Dr César Mogo
Universidade do Algarve
Read the Original
This page is a summary of: N-dimensional switch function for energy conservation in multiprocess reaction dynamics, Journal of Computational Chemistry, March 2016, Wiley,
DOI: 10.1002/jcc.24361.
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