Effect of Ammonia-Water Complex on Decomposition of Carbonic Acid in Troposphere: A Quantum Chemical Investigation

Publication date: Available online 10 April 2018 Source:Computational and Theoretical Chemistry Author(s): Subhasish Mallick, Saptarshi Sarkar, Biman Bandyopadhyay, Pradeep Kumar Quantum chemical calculations at MP2 and CCSD(T) levels of theory have been performed to investigate the effect of ammonia-water complex on the decomposition of carbonic acid. The results indicate that, ammonia-water complex catalyzed channel can compete with other catalysts like formic acid, water, water dimer, ammonia and ammonia dimer, which are known to facilitate this reaction. Potential energy barrier for ammonia-water complex catalyzed channel is found to lie between ammonia dimer and formic acid catalyzed channel. The calculated bimolecular rate constant indicates that, except formic acid, ammonia-water complex could perform better than all other catalysts. Graphical abstract

Source: Computational and Theoretical Chemistry - April 11, 2018 Category: Chemistry Source Type: research