Fig. 1
From: Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer
Molecular structures, orbitals, and total energies, of the VC + \(^1\)O\(_2\) \(\rightarrow\) dioxetane reaction, in which the singlet symmetry constraint is imposed on CASSCF calculations. (a) Four snapshots of the 16 NEB images generated for the reaction path. Initial geometry (image 1), intermediate transition states (image 8, image 12), and final geometry corresponding to dioxetane (image 16), of the NEB reaction path are shown. Oxygen atoms are red, carbon atoms are gray, and hydrogen atoms are white. Bar charts of natural orbital populations \(\eta _{i}\) shown underneath NEB snapshots. (b) Contour plots of four orbitals corresponding to the selected active space (6 electrons in 4 orbitals) within the AVAS set constructed by projecting the oxygen p orbitals of the O\(_2\) molecule. These represent image 1 of the NEB path. Orbital indexes \(i\) also shown. (c) Energies obtained from CASSCF calculations and compared to VQE, for all 16 images of the NEB reaction path representing VC + \(^1\)O\(_2\) \(\rightarrow\) dioxetane, using the (4, 6) subset of the AVAS set.
