Accession Number : ADA317239

Title :   Extraction of High Quality Potential Surfaces from Laboratory Data.

Descriptive Note : Final rept. 15 May 93-31 May 96,

Corporate Author : PRINCETON UNIV NJ DEPT OF CHEMISTRY

Personal Author(s) : Rabitz, Herschel

PDF Url : ADA317239

Report Date : 15 OCT 1996

Pagination or Media Count : 13

Abstract : This AASERT project has explored the capability of a new tracking-based algorithm for extracting high quality potential surfaces from time-dependent laboratory data. The algorithm is based on a special inversion technique for tracking the temporal data as a means to extract its underlying potential surface information. The basic concepts for the algorithm have now been developed and successfully tested in several simulations. An attractive feature of the algorithm is its parallel structure with quantum mechanical control techniques, thus ultimately opening up the prospect of combining control and inversion of molecular dynamics into a single cooperative laboratory-based venture.

Descriptors :   *ALGORITHMS, *DATA MANAGEMENT, *MOLECULAR STRUCTURE, DATA BASES, COMPUTERIZED SIMULATION, OPTIMIZATION, TIME DEPENDENCE, QUANTUM THEORY, PARALLEL PROCESSING, DIATOMIC MOLECULES, CONTROL THEORY, POTENTIAL ENERGY, WAVE FUNCTIONS, MOLECULAR ENERGY LEVELS.

Subject Categories : Computer Programming and Software
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE