THE INTEGRATED INVERSE SPECTRAL PROBLEM

Authors
Citation
La. Gribov, THE INTEGRATED INVERSE SPECTRAL PROBLEM, Journal of molecular structure, 327(2-3), 1994, pp. 275-278
Citations number
13
Categorie Soggetti
Chemistry Physical
ISSN journal
00222860
Volume
327
Issue
2-3
Year of publication
1994
Pages
275 - 278
Database
ISI
SICI code
0022-2860(1994)327:2-3<275:TIISP>2.0.ZU;2-4
Abstract
The concept of the integrated inverse spectral problem is discussed. F orce constants and electro-optical parameters of molecules and half-wi dths of spectral bands may be simultaneously determined as a result of solving this problem. A novel expression based on the correlation fac tor and penalty function is offered as a solution to the problem. Opti mal parameters are attained upon achievement of the maximum of the fun ction. A quantitative measure of the similarity between theoretical an d experimental spectra is obtained simultaneously with the search for optimal parameters.