Extended Hückel method

E381908

The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.

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Predicate Object
instanceOf computational chemistry method ⓘ
molecular orbital method ⓘ
semi-empirical quantum chemistry method ⓘ
appliedTo cluster compounds ⓘ
inorganic complexes ⓘ
organic molecules ⓘ
solid-state band structure approximations ⓘ
transition metal complexes ⓘ
approximates chemical bonding ⓘ
molecular electronic structure ⓘ
associatedWith Nobel Prize in Chemistry 1981 (for Roald Hoffmann’s theoretical work on chemical bonding) ⓘ
assumes zero differential overlap approximation for two-electron integrals ⓘ
basedOn Hückel molecular orbital method ⓘ
calculates approximate charge distribution ⓘ
bond orders ⓘ
molecular orbital coefficients ⓘ
molecular orbital energies ⓘ
characteristic computationally inexpensive ⓘ
qualitative accuracy ⓘ
suitable for large systems ⓘ
developer Roald Hoffmann ⓘ
field quantum chemistry ⓘ
theoretical chemistry ⓘ
influenced development of modern semi-empirical methods ⓘ
limitation limited treatment of electron correlation ⓘ
poor quantitative prediction of energies ⓘ
sensitivity to parameter choice ⓘ
neglects electron correlation ⓘ
electron–electron repulsion integrals ⓘ
notableUser Roald Hoffmann ⓘ
relatedTo CNDO method ⓘ
Hückel theory ⓘ
INDO method ⓘ
MNDO method ⓘ
semi-empirical MO methods ⓘ
tight-binding method ⓘ
usedFor interpretation of molecular bonding patterns ⓘ
qualitative molecular design ⓘ
rationalization of reactivity trends ⓘ
uses Slater-type orbitals ⓘ
atomic valence orbitals ⓘ
empirical parameters ⓘ
extended Hückel Hamiltonian ⓘ
overlap integrals ⓘ
valence orbital ionization potentials ⓘ
usesFormula Hii equals valence orbital ionization potential ⓘ
Hij proportional to overlap integral Sij ⓘ
yearProposed 1963 ⓘ

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Referenced by (3)

Full triples — surface form annotated when it differs from this entity's canonical label.

Roald Hoffmann → hasWork → Extended Hückel method ⓘ
Extended Hückel method → uses → extended Hückel Hamiltonian ⓘ
linked to: Extended Hückel method
Hückel molecular orbital theory → inspired → extended Hückel theory ⓘ
linked to: Extended Hückel method