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Intended and Natural Orbital Correlations

POTENTIAL ENERGY SURFACES BARRIERS, MINIMA, AND FUNNELS [Pg.198]

If a correlation diagram is constructed by connecting reactant and product orbitals of equal symmetry that are localized in the same spatial region of the molecule and that show the same sign relations for the LCAO coefficients, crossings of correlation lines of equal symmetry may occur. The natural orbital correlations (Devaquet et al., 1978) obtained in this way are very similar to the intended correlations described earlier. The main difference is that in the first step the orbitals of the product are now not taken to be the AOs of the bond that is being broken, but rather MOs constructed from them. [Pg.199]

See other pages where Intended and Natural Orbital Correlations is mentioned: [Pg.197]    [Pg.288]    [Pg.391]    [Pg.197]    [Pg.197]    [Pg.288]    [Pg.391]    [Pg.197]    [Pg.142]    [Pg.270]   


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Correlating orbitals

InTend

Intended

Intended correlations

Natural orbital

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