Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems
Figure 1
Arrhenius plots of (cm3 molecule−1 s−1) for the forward thermal rate coefficients of the H + CH4 reaction against the reciprocal of temperature (K), in the range 250–1000 K. Black line: MCDTH quantum calculations on the CBE surface; red line: MCDTH quantum calculations on the WWM surface; blue line: quantum calculations on the ZBB2 surface; black dashed line: VTST/MT calculations on the CBE surface; crosses: experimental values [60].
