2016/10/24 by Arnim Hellweg, Hellweg, Arnim, Frank Eckert +1
Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Thermodynamics and Statistical Mechanics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1610.07370
openalex publication_date 2016/10/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The computational modelling of reactions is simple in theory but can be quite\ntricky in practice. This article aims at the purpose of providing an assistance\nto a proper way of describing reactions theoretically and provides rough\nguidelines to the computational methods involved.\n Reactions in liquid phase chemical equilibrium can be described theoretically\nin terms of the Gibbs free energy of reaction. This property can be divided\ninto a sum of three disjunct terms, namely the gas phase reaction energy, the\nfinite temperature contribution to the Gibbs free energy, and the Gibbs free\nenergy of solvation. The three contributions to the Gibbs free energy of\nreaction can be computed separately, using different theoretico--chemical\ncalculation methods. While some of these terms can be obtained reliably by\ncomputationally cheap methods, for others a high level of theory is required to\nobtain predictions of quantitative quality.\n In order to propose workflows which can strike the balance between accuracy\nand computational cost, a number of benchmarks assessing the precision of\ndifferent levels of theory is given.\n As an illustrative example, the low-temperature hydrogenation reaction of\nacetaldehyde to ethanol in solvent toluene is shown.\n