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Theoretical study of thermal dissociation and recombination reactions of XONO2 (X = F, Cl, Br, or I)

✍ Scribed by M.T. Rayez; M. Destriau

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 530 KB
Volume: 206
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85552-y

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✦ Synopsis

New evaluations of the dissociation enthalpies Ui of XON02 molecules into XO+NOz (X=F, Cl, Br, I) based upon a literature review and theoretical ab initio (6-3 lG* for F, Cl and DZP basis from Dunning for Br) and semi-empirical PM3 calculations for the whole series are presented. The main feature is that, in both types of calculations, a for the dissociation of BrONOr is higher than AJf8 for the dissociation of ClONOs, leading to values of low-pressure rate constants !q calculated using statistical methods more consistent kith experimental determinations. ' UR.4348. * uRA503.

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