Charge density dihydrogen molecule

Figure 11.1 Relief map of the electron density calculated for the charge-assisted dihydrogen complex H20H+- HBeBeH shown in the plane of the HBeBeH molecule. The electron density of the HBeBeH molecule is located on the left side of the figure, and the electron density of the H-0 bond, which is the proton-donating site, is shown on the right side. (Reproduced with permission from ref. 2.)...

Dihydrogen is a closed-shell molecule and so it is adequate to describe it by a single Slater determinant to describe the double occupation of the Icrg" " space orbital. Thus, as in Section 5.2, the total charge density, p(r), for all closed shell electron configurations is just... 

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