Eight-dimensional (8D) transition-state wave packet simulations have been performed on two latest potential energy surfaces (PES), the Zhou-Fu-Wang-Collins-Zhang (ZFWCZ) PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)] and the Xu-Chen-Zhang (XCZ)-neural networks ( @entity1274 ) PES [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. Reaction rate constants for both the H+ @entity578 reaction and the H2+ @entity5498 reaction are calculated. Simulations of the H+CH4 reaction based on the XCZ- @entity1274 PES show that the ZFWCZ PES predicts rate constants with reasonable high accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the ZFWCZ PES. The 8D H+ @entity578 rate constants derived on the ZFWCZ PES compare well with full-dimensional 12D results based on the equivalent m-ZFWCZ PES, with a maximum relative difference of no more than 20%. Additionally, very good agreement is shown by comparing the 8D XCZ- @entity1274 rate constants with the 12D results obtained on the ZFWCZ-WM PES, after considering the difference in static barrier height between these two PESs. The reaction rate constants calculated for the H2+CH3 reaction are found to be in good consistency with experimental observations.

Eight-dimensional quantum reaction rate calculations for the H+ XXXX and H2+CH3 reactions on recent potential energy surfaces.

@entity5498 :: ('CHEBI:32875', 'Chemical') :: ['CH3'] @entity1274 :: ('MESH:D006319', 'Disease') :: ['NN'] @entity578 :: ('CHEBI:16183', 'Chemical') :: ['CH4']
@entity578 :: (CHEBI:16183,Chemical) :: ['CH4']
