Optimal use of time dependent probability density data to extract potential energy surfaces

A novel algorithm was recently presented to utilize emerging time dependent probability density data to extract molecular potential energy surfaces. This paper builds on the previous work and seeks to enhance the capabilities of the extraction algorithm: An improved method of removing the generally ill-posed nature of the inverse problem is introduced via an extended Tikhonov regularization and methods for choosing the optimal regularization parameters are discussed. Several ways to incorporate multiple data sets are investigated, including the means to optimally combine data from many experiments exploring different portions of the potential. Results are presented on the stability of the inversion procedure, including the optimal combination scheme, under the influence of data noise. The method is applied to the simulated inversion of a double well system.Comment: 34 pages, 5 figures, LaTeX with REVTeX and Graphicx-Package; submitted to PhysRevA; several descriptions and explanations extended in Sec. I

Coulomb-explosion imaging of CH2+: target-polarization effects and bond-angle distribution

The effect of target polarization fields on the bond-angle distribution following the foil-induced Coulomb explosion of CH2+ has been measured. Incorporating a detailed model description of the polarization effects and other target effects into a Monte Carlo simulation of the experiment, a good description of the various observables is obtained. In particular, the bond-angle distribution is found to agree with existing ab initio calculations.This work has been supported in part by the German-Israel Foundation for Scientific Research (GIF) under Contract No. I-707-55.7/2001, the Spanish Ministerio de Ciencia y Tecnología (Project Nos. BFM2003-04457-C02-01/02 and HA2001-0052), the DAAD in the framework of the Acciones Integrados Program 2002/03, and the European Community within the Research Training Network “Electron Transfer Reactions.” One of the authors (S.H.A.) thanks the Fundación Cajamurcia for a Postdoctoral Grant