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. 2014 May 23;140(20):204104. doi: 10.1063/1.4875735

Figure 2.

Figure 2

Resolution of the left quasi-atomic orbital in H2+ (red) as the sum of the free-atom orbital of H (green), the spherical contraction contribution (blue), and the polarization contribution (purple). Upper panel: For the theoretical equilibrium distance 1.9972 bohrs. Lower panel: For the intermediate distance of 5 bohrs. Abscissa in bohr, origin = bond midpoint.