STOs

STOs - Slater Type Orbitals A bond is a small perturbation...

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Unformatted text preview: Slater Type Orbitals A bond is a small perturbation on an atom.1 ____________________________________________________________________________________________________________________ Use simpler wavefunctions that have appropriate large r behavior. Bond formation involves overlap of atomic orbitals at large r. ____________________________________________________________________________________________________________________ Slater Type Orbitals, STO -Zeff r/ n ao Ψnlm(r) = N Ylm(θ,φ) r(n-1) e ____________________________________________________________________________________________________________________ For He Zeff = 1.6875 Slater Orbital Parameters Zeff. (ref. 2) Z 1s 2s 2p Li 3 2.6906 1.2792 Be 4 3.6843 1.9120 0.5 B 5 4.6795 2.5762 2.4214 C 6 5.6727 3.2166 3.1358 N 7 6.6651 3.8474 3.8340 O 8 7.6579 4.4916 4.4532 Carbon 2S orbital 0.4 0.3 0.2 Ψ 0.1 0 -0.1 0 1 2 3 2s 3-21G H-atom 2s Slater -0.2 -0.3 -0.4 -0.5 r (Å ) 1. I don' t know who said this first. I heard it from Warren Hehre. 2. John S. Winn, Physical Chemistry, Harper Collins, New York, NY, 1995, p. 472 Colby College F 9 8.6501 5.1276 5.1000 ...
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