Huckel theory with overlap for the three-electron bond
Keyword(s):
For a three-electron bond between two equivalent atoms, Huckel molecular orbital theory with overlap generates a resonance stabilization energy which is formally identical to that obtained from molecular orbital theory when electronic repulsions are included and the Mulliken approximation (ab ≈ ½S(aa+bb)) is invoked. The latter energy is the constructive interference energy.
1994 ◽
pp. 73-108
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Keyword(s):
2009 ◽
Vol 8
(S8)
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pp. 187-199