Theoretical studies of heterogeneous reaction mechanisms relevant for stratospheric ozone depletion

✍ Scribed by Roberto Bianco; James T. Hynes

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 483 KB
• Volume: 75
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)75:4/5<683::aid-qua35>3.0.co;2-f

✦ Synopsis

Aspects of the heterogeneous reaction HCl q ClONO ª Cl q HNO 2 2 3 on ice and N O q H O ª 2 HNO on supercooled water are modeled via electronic-2 5 2 3 structure calculations involving reactant᎐water cluster systems. Reaction-path Ž . calculations for a HCl и ClONO и H O system indicate a coupled proton-transfer 2 2 9 Ž . Ž . PT rnucleophilic attack S 2 process, in which the ice lattice is an active participant. N Ž . Analysis of the N O и H O reaction system geometry and charge distribution suggests 2 5 2 4

that a similar coupled PTrS 2 mechanism could occur in a larger system.