Bending potential around point

In Fig. 6, we present the bending potential of 2A and 1 A around the point of the largest non-adiabatic coupling along the reacton coordinate, R=2.7 A and 6=65 . It is seen that the separation of the two potentials is much smaller than the one at R=2.2 A, since the interaction of S with CO is weaker at R=2.7 A. These are the potentials sanq>led by the wavepacket in non-adiabatic transition. 

Fig. 2 shows contours of the HBrCP2 surface as a function of the H atom location, with the Br to CO center of mass distance fixed and the CO2 bend and stretch coordinates chosen so as to minimize the potential. In this figure the highest contour is at 2.6 eV and the contour spacing is 0.4 eV. Initially the H atom is located on the innermost circular contour of the hill around the Br. At this point, when the H atom is between the Br and CO2, there is already 0.4 eV of repulsion between HBr and CO2. As the HBr dissociates, the H atom "falls down" the hill around the Br, but note that only about 1.0 eV of the repulsive H-Br interaction is decayed when the H atom gets to the H—OCO addition barrier. This indicates that... 

---