Curvilinear coordinates describing the CH3 fragment.
Curvilinear coordinates: Jacobi construction.
Diagrammatic visualization of the ML-MCTDH wave function representation used in this work.
Interpolation errors of the ab initio datapoints within the dynamical relevant energy region. (a) ZFWCZ PES, (b) PES with modified weighting and cut-off schemes, (c) m-ZFWCZ (modified weighting and cut-off schemes, approximate nearest neighbor search, single precision).
Thermally weighted N(E) at 450 K calculated using different SPF basis sizes for the m-ZFWCZ and ZFWCZ-WM PESs.
The transition state region of the WWM- and ZFWCZ-WM PES. r CH denotes the distance of the abstracted hydrogen to the carbon and r HH denotes the distance of the attacking hydrogen and the abstracted one. The system is restricted C 3v symmetry and ρ and ϑ are relaxed. The symbols give the locations of the reference points used in the WWM PES (see text for details).
Different SPF basis sizes for wave function representation of Fig. 3 .
Time-independent basis set representations.
Timing of different H + CH4 PES averaged over 8 000 000 datapoints. ZFWCZ-WM refers to a revised PES described in Sec. IV C .
Barrier height, geometries, and harmonic frequencies (in cm−1) at the transition state.
Thermal rate constants calculated for the different PES employed. Results for the WWM PES are taken from Ref. 41 .
Article metrics loading...
Full text loading...