Figure 1
Energies of stationary points for the \(^{23}\hbox {Na}_2^{87}\hbox {Rb}_2\) ground-state potential based on coupled-cluster calculations with all four atoms located in the same plane, i.e. have \(C_s\) symmetry. All energies are given in units of \(hc \times 1\,\hbox {cm}^{-1}\). The energy is zero for two \(^{23}\hbox {Na}^{87}\)Rb molecules at their equilibrium separation of the \(\hbox {X}^1\Sigma ^+\) state. This state is shown on the left-hand side of the figure. The right-hand side shows the endothermic di-atomic \(^{23}\hbox {Na}_2+^{87}\hbox {Rb}_2\) ground-state limit at the respective equilibrium separations. Other stationary states, minima and saddle points, in the PES (red horizontal lines) are shown in between. Saddle points are labeled by the abbreviations TS and r-TS corresponding to transition states and roaming transition states, respectively. For all stationary states a diagram shows the location of the four atoms. Na and Rb atoms are indicated by small cyan and large magenta spheres, respectively. Dashed black and blue lines connect stationary states and define reaction paths. Figure was prepared in Adobe Illustrator CS 6 with molecular structure pictures prepared using GaussView 5.09 for Mac.
