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An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O++

โœ Scribed by Megumi Kayanuma; Tetsuya Taketsugu; Keisaku Ishii


Publisher
Springer
Year
2007
Tongue
English
Weight
462 KB
Volume
120
Category
Article
ISSN
1432-2234

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Mechanism of the OHโ€“propeneโ€“O2 reaction:
โœ Irina Dรญaz-Acosta; J. Raรบl Alvarez-Idaboy; Annik Vivier-Bunge ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 172 KB ๐Ÿ‘ 2 views

The reaction of OH radicals with olefins is known to be important in atmospheric chemistry. From experimental data a global mechanism has been proposed, but the regioselectivity of the products is uncertain. In this work, the OH-propene-O 2 reaction has been studied with ab initio molecular orbital