Kinetics and dynamics of the C(3P) + H2 O reaction on a full-dimensional accurate triplet state potential energy surface

Li, Jun; Xie, Changjian; Guo, Hua

doi:10.1039/c7cp04578f

Title: Kinetics and dynamics of the C(³P) + H₂ O reaction on a full-dimensional accurate triplet state potential energy surface

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c7cp04578f· OSTI ID:1492441

^[1]; Xie, Changjian ^[2];

^[2]

School of Chemistry and Chemical Engineering; Chongqing University; Chongqing 401331; China
Department of Chemistry and Chemical Biology; University of New Mexico; Albuquerque; USA

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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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: SC0015997

OSTI ID:: 1492441

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Vol. 19, Issue 34; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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Title: Kinetics and dynamics of the C(³P) + H₂ O reaction on a full-dimensional accurate triplet state potential energy surface