Issue 22, 2024

First-principles mode-specific reaction dynamics


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 + C2H6 [X = F, Cl, OH], HX + C2H5 [X = Br, I], OH + CH3I, and F + CH3CH2Cl. The dynamics simulations utilize high-level ab initio analytical potential energy surfaces and the quasi-classical trajectory method. Besides initial state specificity and the validity of the Polanyi rules, mode-specific vibrational-state assignment for polyatomic product species using normal-mode analysis and Gaussian binning is also discussed and compared with experiment.

Graphical abstract: First-principles mode-specific reaction dynamics

Article information

Article type
29 Jan 2024
04 Apr 2024
First published
05 Apr 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 15818-15830

First-principles mode-specific reaction dynamics

G. Czakó, B. Gruber, D. Papp, V. Tajti, D. A. Tasi and C. Yin, Phys. Chem. Chem. Phys., 2024, 26, 15818 DOI: 10.1039/D4CP00417E

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