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Updated: Feb 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy
Jun Li1, Changjian Xie2, Hua Guo2
1School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China. jli15@cqu.edu.cn.
Abstract:
A full dimensional accurate potential energy surface (PES) for the C(3P) and H2O reaction is developed based on ∼34 000 data points calculated at the level of the explicitly correlated unrestricted coupled cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ). The PES is invariant with respect to the permutation of the two hydrogen atoms and the total root mean square error (RMSE) of the fit is only 0.31 kcal mol-1. The PES features two barriers in the entrance channel and several potential minima, as well as multiple product channels. The rate coefficients of this reaction calculated using a transition-state theory and quasi-classical trajectory (QCT) method are small near room temperature, consistent with experiments. The reaction dynamics is also investigated with QCT on the new PES, which found that the reactivity is constrained by the entrance barriers and the final product branching is not statistical.
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