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From deflection function to potential energy: A Firsov approach critical analysis

International Journal of Quantum Chemistry

Abstract The Firsov inverse method was used to retrieve potential energy for helium–helium system from deflection function. Using a combination of accurate simulated data for large deflection function and a Lennard–Jones type potential for smaller values, it was possible to recover the short‐range potential in excellent agreement with the theoretical results. Errors in the deflection function ranged from 1 to 10% with a collision energy from 2 × 10 −3 to 2 eV. Inverted potential were obtained with a precision from 2 to 8%. This study explores the possibility to use Firsov approach for small collision energy, unlike the previous work on the subject. The method was proved to be robust, stable against experimental error, and very easy to be implemented numerically. © 2012 Wiley Periodicals, Inc.

Authors: Márcio O. Alves, Jessé Moreira Oliveira, Nelson H. T. Lemes, J. P. Braga

DOI: https://doi.org/10.1002/qua.24031

Publish Year: 2012