A Comment on Nadytko et al., “Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters”. Entropy 2011, 13, 554–569

Author： Kurtén Theo

Publisher： MDPI

E-ISSN： 1099-4300|13|4|915-923

ISSN： 1099-4300

Source： Entropy, Vol.13, Iss.4, 2011-04, pp. : 915-923

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Abstract

Nadykto, Yu, Jakovleva, Herb and Xu have recently reported a DFT study on the structure and formation thermodynamics of sulfuric acid-base-water clusters, with ammonia and a handful of amines as bases [1]. This study partially overlaps with our previous work [2], and a significant part of the discussion in their manuscript concerns differences between their results and ours. This comment is intended to address some issues related to that discussion. Specifically, it is shown that the errors related to basis-set effects in our calculations are very likely much smaller than claimed by Nadykto et al. [1]. Composite calculations including e.g., higher-level electron correlation also agree better with our results.