Ab initio potential energy surface and quantum dynamics for the H + CH₄ → H₂+ CH₃ reaction
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]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Zhou_Ab_initio_potential_energy_2011.pdf||Published Version||416.37 kB||Adobe PDF|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.