Extended Hückel method

E381908

computational chemistry method molecular orbital method semi-empirical quantum chemistry method

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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All labels observed (2)

Label	Occurrences
Extended Hückel method canonical	1
extended Hückel Hamiltonian	1

Statements (48)

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 ⓘ surface form: 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 theory ⓘ surface form: 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 molecular orbital theory ⓘ surface form: 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 orbital basis sets ⓘ surface form: Slater-type orbitals atomic valence orbitals ⓘ empirical parameters ⓘ Extended Hückel method self-linksurface differs ⓘ surface form: extended Hückel Hamiltonian overlap integrals ⓘ valence orbital ionization potentials ⓘ
usesFormula	Hii equals valence orbital ionization potential ⓘ Hij proportional to overlap integral Sij ⓘ
yearProposed	1963 ⓘ

Referenced by (2)

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 method self-linksurface differs ⓘ

this entity surface form: extended Hückel Hamiltonian