Slater-type orbital basis sets

E645113

basis set in quantum chemistry mathematical function set

Slater-type orbital basis sets are mathematical functions used in quantum chemistry to approximate atomic orbitals with realistic radial behavior, particularly in early and conceptual implementations of electronic structure methods.

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Observed surface forms (2)

Surface form	Occurrences
Slater-type orbitals	1
Slater-type orbital basis set	0

Statements (47)

Predicate	Object
instanceOf	basis set in quantum chemistry ⓘ mathematical function set ⓘ
approximates	Hartree–Fock atomic orbitals NERFINISHED ⓘ hydrogen-like atomic orbitals ⓘ
assumes	central field approximation for atoms ⓘ
basedOn	Slater-type orbital NERFINISHED ⓘ
canBeOptimizedBy	energy minimization ⓘ
canBeOptimizedBy	fitting to Hartree–Fock orbitals ⓘ
comparedWith	Gaussian-type orbital basis set ⓘ
contrastsWith	Gaussian orbitals lacking nuclear cusp ⓘ
domain	computational chemistry ⓘ theoretical chemistry ⓘ
hasAdvantage	compact representation of atomic orbitals ⓘ correct electron–nucleus cusp ⓘ physically realistic radial behavior ⓘ
hasAngularPart	spherical harmonic Y_l^m(θ,φ) ⓘ
hasComponent	radial function ⓘ spherical harmonic angular function ⓘ
hasCuspCondition	finite derivative at r = 0 proportional to nuclear charge ⓘ
hasDisadvantage	computationally expensive multi-center integrals ⓘ two-electron integrals lack simple analytic solutions ⓘ
hasGeneralForm	R_{n,l}(r) = N r^{n-1} e^{-\zeta r} ⓘ
hasNormalization	N chosen to satisfy orbital normalization condition ⓘ
hasParameter	orbital angular momentum quantum number l ⓘ principal quantum number n ⓘ screening constant zeta ⓘ
hasRadialBehavior	correct exponential decay at large distance ⓘ realistic near-nuclear cusp ⓘ
hasRadialNodeCount	n-l-1 ⓘ
hasRadialPart	exponential function of r ⓘ
hasVariant	STO-nG contracted Gaussian approximation ⓘ
influencedDevelopmentOf	Gaussian contracted basis sets ⓘ
lessCommonThan	Gaussian-type orbital basis set in modern quantum chemistry ⓘ
namedAfter	John C. Slater NERFINISHED ⓘ
usedFor	approximation of atomic orbitals ⓘ atomic structure calculations ⓘ conceptual and pedagogical studies ⓘ model calculations ⓘ
usedIn	LCAO (linear combination of atomic orbitals) methods ⓘ Slater–Condon rules applications ⓘ atomic spectral calculations ⓘ configuration interaction with STOs ⓘ early Hartree–Fock calculations ⓘ early ab initio molecular calculations ⓘ electronic structure theory ⓘ molecular orbital theory ⓘ quantum chemistry ⓘ

Referenced by (2)

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

Hartree–Fock method → typicalImplementation → Slater-type orbital basis sets ⓘ

Extended Hückel method → uses → Slater-type orbital basis sets ⓘ

this entity surface form: Slater-type orbitals