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Structure of the Sulfuric Acid−Ammonia System and the Effect of Water Molecules in the Gas Phase

✍ Scribed by Larson, Laura J.; Largent, Aaron; Tao, Fu-Ming

Book ID
127201404
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
81 KB
Volume
103
Category
Article
ISSN
1089-5639

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Calculations of the structure of HaSG4, the SOa-Ha0 adduct, and the magnitude of the barrier between them, were made with the CNDO/Z method. The results suggest the importance of small cluster formation in the gas phase reaction of SO3 and HaO, and offer an explanation for its observed rapid rate.

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✍ Josep M. Anglada; Javier Gonzalez 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 762 KB

## Abstract __The effect of a single water molecule on the reaction mechanism of the gas‐phase reaction between formic acid and the hydroxyl radical was investigated with high‐level quantum mechanical calculations using DFT–B3LYP, MP2 and CCSD(T) theoretical approaches in concert with the 6‐311+G(2