Determination of vibrational energy distribution in excited molecules fromexperimental data. New program and test

Citation
Jm. Figuera et V. Menendez, Determination of vibrational energy distribution in excited molecules fromexperimental data. New program and test, COMPUT CHEM, 23(1), 1999, pp. 75-84
Citations number
19
Categorie Soggetti
Chemistry
Journal title
COMPUTERS & CHEMISTRY
ISSN journal
00978485 → ACNP
Volume
23
Issue
1
Year of publication
1999
Pages
75 - 84
Database
ISI
SICI code
0097-8485(1999)23:1<75:DOVEDI>2.0.ZU;2-6
Abstract
The vibrational energy distribution can now be determined confidently from experimental data thanks to the new program of the previously published alg orithm that has been reprogrammed and improved to an extent that should mak e it useful for its application in experimental work. The program has been thoroughly tested using as initial energy distributions, functions mathemat ically well defined. The influence of unavoidable errors in the data have b een carefully studied and found that random errors up to 2% in the experime ntal results introduce practically neglectful changes in the recovered ener gy distributions. Even data with 5% errors produced valuable approximations to the true function distributions. (C) 1999 Elsevier Science Ltd. All rig hts reserved.