Pattern recognition study on the formation of long-lived trajectory

Citation
Fp. Du et al., Pattern recognition study on the formation of long-lived trajectory, ACT CHIM S, 59(5), 2001, pp. 670-675
Citations number
14
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
05677351 → ACNP
Volume
59
Issue
5
Year of publication
2001
Pages
670 - 675
Database
ISI
SICI code
0567-7351(2001)59:5<670:PRSOTF>2.0.ZU;2-C
Abstract
48 potential energy surfaces (PES) based on LEPS model have been designed, which are parameterized with 6 geometry characters and 240 samples are calc ulated by QCT method (1 000 trajectories in each sample), according to the different reaction conditions, which had been parameterized with 7 dynamica l characters. Then, the methodology of pattern recognition is used to analy ze the relationship between the observables and the PESs and the reaction c onditions. After this analysis, some known rules and new informations about the formation of long - lived trajectories are obtained. By using the disc riminate equation obtained through pattern recognition, the behavior of unk nown samples can be predicted.