Symmetry-unique SC orbitals

The evolution of the shapes of the SC orbitals with the progress of the cyclohexadiene ring-opening is illustrated by Fig. 5. The symmetry-unique SC orbitals tj/i-ti/s are shown as three-dimensional isovalue surfaces at the cyclohexadiene end of the IRC segment (leftmost column of orbitals), at the TS (central column of orbitals) and at the hexatriene end of the IRC segment (rightmost column of orbitals). The reflections of t /i, tj/2 and /3 in the symmetry plane which is retained throughout this IRC interval, result in /6, /5 and tj/4, respectively. 

Figure 5. Symmetry-unique SC orbitals for the disrotatory ring-opening of cyclohexadiene along the CASSCF(6,6) IRC at IRC = -1.2 amul 2 bohr (leftmost column), TS (IRC = 0) and IRC +1.2 bohr (rightmost column). The plot details are as for Fig. 1, except that the isovalue surfaces...

Fig. 9 Symmetry-unique SC orbitals from the antipair description of benzene.

Fig. 12 Symmetry-unique SC orbitals for (a) tris(bicyclo[2.1.1]hexano)benzene and (b) tris(benzocyclobutadieno)benzene. 

Figure 7. Variation of the symmetry-unique overlap integrals ( / ) between neighbouring SC orbitals...

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