Antibinding regions

Figure 6.1 Binding and antibinding regions for a heteronuclear diatomic molecule consisting of two nuclei A and B with ZA = ZB. The coordinate system is superimposed. The distance from a point with coordinates (x,y,z) to nucleus A is rA and to nucleus B is rB. the distance between the nuclei is RAb To obtain the 3D binding and antibinding regions rotate the figure about the intemuclear axis.

Berlin showed that a diatomic molecule can be partitioned into a binding region and an antibinding region, as shown in Figure 6.1. These regions are separated by two surfaces of revolution given by the function B ... 

Fig. 9. Berlin diagram superposed on the lscrg density distribution of the H2+ molecule (Re = 2.00). The antibinding regions are shaded. The positions of the total (Q), binding (gb), and antibinding (ga) CEDs are also given. The contour values are 0.15, 0.125, 0.1, 0.075, 0.05, 0.025, 0.01,0.005, 0.0025, and 0.001 from the innermost line. (Reproduced from Koga et al., 1982.)...

FIGURE 14.5 Cross section of binding and antibinding regions in a homonuclear diatomic molecule. To obtain the three-dimensional regions, rotate the figure about the intemuclear axis. 

FIGURE 14.6 Binding and antibinding regions for a heteronuclear diatomic molecule with Zj, >. ... 

The Re values for the ground electronic states of HF, HCl, HBr, and HI are 0.9,1.3, 1.4, and 1.6 A. The surface enclosing the antibinding region behind the proton in these molecules intersects the intemuclear axis at two points, one of which is the proton location. Calculate the distance between these two points of intersection for each of the hydrogen halides. 

ForHj and HeH, the region between the nuclei on the z axis always gives a positive binding force. Find the smallest values of the atomic number Zx and the charge n for the one-electron carbide XC" such that there is an antibinding region on the z axis exactly halfway between the nuclei. 

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