Fig. 2: Positron–molecule binding energies and bound-state Dyson wavefunction densities.
From: Many-body theory of positron binding to polyatomic molecules
a, The comparison of the present many-body calculations (red circles) with experiment (error bars for the calculations show the largest difference between the three ΣGW+Γ+Λ calculations in Table 1). Also shown are the CI and APMO calculations (blue squares and green crosses, respectively). MBT, many-body theory. b–l, Positron wavefunction densities. b, LiH, with Li atom at origin and H at approximately 3 a.u. along the molecular axis, showing the positron wavefunction density isosurface at 70% of the maximum (red lobe), the electron HOMO wavefunction density isosurface (blue lobe is the negative region at 40% of maximum, and brown is the positive region at 10% of the maximum). Also shown is the positron wavefunction calculated along the molecular axis in the Hartree–Fock approximation (black curve) and at the ΣGW+Γ+Λ level of many-body theory (red curve). c–i, The positron wavefunction density isosurfaces at 80% of maximum for formaldehyde (c), acetonitrile (d), propionitrile (e), acetone (f), propanal (g), acetaldehyde (h), and formamide (i). j–l, Nonpolar molecules with isosurfaces at 90% of maximum CS2 (j), CSe2 (k), and benzene (l). a.u., atomic units.
