Gábor Czakó, Balázs Gruber, Dóra Papp, Viktor Tajti, Domonkos A Tasi, Cangtao Yin
Controlling the outcome of chemical reactions by exciting specific vibrational and/or rotational modes of the reactants is one of the major goals of modern reaction dynamics studies. In the present Perspective, we focus on first-principles vibrational and rotational mode-specific dynamics computations on reactions of neutral and anionic systems beyond six atoms such as X + C2 H6 [X = F, Cl, OH], HX + C2 H5 [X = Br, I], OH- + CH3 I, and F- + CH3 CH2 Cl. The dynamics simulations utilize high-level ab initio analytical potential energy surfaces and the quasi-classical trajectory method...
April 19, 2024: Physical Chemistry Chemical Physics: PCCP