Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems

Figure 2

CD₃ product angular distribution (with respect to the incident CD₄) for the H + CD₄ → HD + CD₃ reaction at different collision energies. (a) Experimental results from [64]; (b) QCT angular distribution on the CBE analytical surface [66]; (c) QM angular distribution on the CBE analytical surface [66]; (d) QCT angular distribution on the B3LYP “on-the-fly” surface [65].

(a)

(b)

(c)

(d)