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en:reactivity:radical_addition:pmo [2026/09/23 09:30] – abcen:reactivity:radical_addition:pmo [2026/09/23 09:50] (current) – abc
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 Although //FMO// cannot be approved as a true approximation (see [[#Footnote|Footnote]]), it has an obvious advantage: the coefficients and energies of FMO may be used as indices of reactivity. Although //FMO// cannot be approved as a true approximation (see [[#Footnote|Footnote]]), it has an obvious advantage: the coefficients and energies of FMO may be used as indices of reactivity.
  
-The use of //localized molecular orbitals// can serve as another approach. For example, using a projective procedure we managed to build a pair of //localized MOs// of a monomer that combined ≈95% of π-density both of occupied and unoccupied shells. It is a pity that even 5% is too great an error for such sums as **Eq. (1)**. So, a desire arises to "correct" the energies (or coefficients) of such localized orbitals in such a way that they would give **exact** values of the sums in **Eq. (1)**. As a result, we would get some //fictitious// but //effective// orbitals. +The use of //localized molecular orbitals// can serve as another approach. For example, using a projective procedure we managed to build a pair of //localized MOs// of a monomer that combined ≈95% of π-density both of occupied and unoccupied shells. It is a pity that even 5% is too great an error for such sums as **Eq. (1)**. So, a desire arises to "correct" the energies (or coefficients) of such localized orbitals in such a way that they would give **exact** values of the sums in **Eq. (1)**. As a result, we would get some //fictitious// but //effective// orbitals.
  
 Now, we are going to propose an [[.:altpmo|alternative notation]] of the //PMO// **Eq. (1)**, that gives such effective MO\|s. Now, we are going to propose an [[.:altpmo|alternative notation]] of the //PMO// **Eq. (1)**, that gives such effective MO\|s.
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 {{:reactivity:radical_addition:pmo-2.png?direct&300|}} {{:reactivity:radical_addition:pmo-2.png?direct&300|}}
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