The understanding of low-temperature reactivity requires an accurate description of the underlying potential energy surface and the corresponding dynamics. At low temperatures, quantum effects such as zero-point energy, tunneling, and resonances becomes particularly important. In addition, many such reactions are not statistical, and as a result dynamical corrections are important. For these reasons, accurate theoretical prediction of low-temperature rate coefficients from the first principles is rather challenging. In this talk, we describe our recent efforts in developing highly accurate ab initio based potential energy surfaces for barrierless complex-forming systems and in computing low-temperature rate coefficients and product branching ratios for ion-molecule and neutral-neutral reactions.<br/>

Chemical reactivity at low temperatures: From potential energy surfaces to rate coefficients

255th National Meeting (2018)

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