Retrieving the potential energy function from second virial data, and using the sensitivity analysis approach is discussed in this work. A potential energy function, with an initial average error of 92%, in temperature range of 100–500 K, with respect to a reference potential, was considered as an initial guess. Within the present framework it was possible to produce another potential with an average error of 0.7 and 2.7%, using two regularization methods. Analysis of the sensitivity matrix has shown to be an important step while inverting the data. This preliminary analysis provides important informations about the optimal temperature and coordinate range to be used in the inversion process.
Authors: Nelson H. T. Lemes, Rita C. O. Sebastião, J. P. Braga
DOI: https://doi.org/10.1080/17415970600573353
Publish Year: 2006
