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Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
Author(s) -
Chen Jun,
Su Neil Qiang,
Xu Xin,
Zhang Dong H.
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24886
Subject(s) - density functional theory , hybrid functional , potential energy surface , hydrogen atom abstraction , perturbation theory (quantum mechanics) , benchmark (surveying) , quantum , potential energy , perturbation (astronomy) , computational chemistry , chemistry , hydrogen , statistical physics , physics , quantum mechanics , molecule , geodesy , geography
The potential energy surface (PES) for the H + CH 4 system has been constructed with the recently developed XYG3 doubly hybrid functional, while those with the standard B3LYP hybrid functional, and the Møller–Plesset perturbation theory up to the second order (MP2) are also presented for comparison. Quantum dynamics studies demonstrated that satisfactory results on the reaction probabilities and the rate coefficients can be obtained on top of the XYG3‐PES, as compared to the results based on the highly accurate, yet expensive, CCSD(T)‐PES (Li et al., J. Chem. Phys. 2015, 142, 204302). Further investigation suggested that the XYG3 functional is useful in providing accurate rate coefficients for some larger systems involving H atom abstractions. © 2017 Wiley Periodicals, Inc.