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Ab initio potential energy surface and quantum dynamics for the H + CH₄ → H₂+ CH₃ reaction

Zhou, Yong; Fu, Bina; Wang, Chunrui; Collins, Michael A.; Zhang, Dong H.

Description

A new full-dimensional potential energy surface for the title reaction has been constructed using the modified Shepard interpolation scheme. Energies and derivatives were calculated using the UCCSD(T) method with aug-cc-pVTZ and 6-311++G(3df,2pd) basis sets, respectively. A total number of 30,000 data points were selected from a huge number of molecular configurations sampled by trajectory method. Quantum dynamical calculations showed that the potential energy surface is well converged for the...[Show more]

CollectionsANU Research Publications
Date published: 2011-02-14
Type: Journal article
URI: http://hdl.handle.net/1885/16169
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3552088

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