Tracking of temporal molecular data: A direct inversion algorithm for recovering potential energy and dipole functions

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Abstract
In this paper, we present a unified approach to inverting molecular potential energy and dipole functions from time-dependent measurements. This algorithm combines the regularized solution of a Fredholm integral equation of the first kind containing the data with time-dependent wave-packet propagation. The result is a nonlinear, noniterative algorithm to recover the potential and dipole functions from the time-dependent data. The recovered regions of these functions correspond to those sampled by evolving wave packets associated with the laboratory data. Although the algorithm is designed to track temporal data, synthetic tracking data may be generated for inversion by the use of appropriate steady measurements. DOI: http://dx.doi.org/10.1103/PhysRevA.52.1961 © 1995 The American Physical Society