Contour plot (kcal/mol) of the 11 A ′ surface as a function of and with the HCH angle fixed at 102.0°. The contour spacing is 10 kcal/mol with the −3.5 kcal/mol energy contour been added. The energy of the C(1D) + H2 asymptote is taken as zero.
The energy dependence of reaction probabilities for partial waves (J = 0, J = 40).
Initial state-specified (v i = 0, j i = 0) integral cross sections calculated for the C(1D) + H2 (black line) and C(1D) + D2 (red line); the blue and green lines denote the TDWP results estimated using a capture model on BHL surface for the C(1D) + H2 and C(1D) + D2, respectively; 51 the circle is the TIQM result at 1.85 kcal/mol. 14
Low-lying vibrational energy levels (cm−1) of CH2.
Numerical parameters used in the wavepacket calculation (atomic units).
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