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Ab initio Molecular Orbital Treatment for H 2 E - 3 0 0 - 3 4 0 - 3 8 0 - 4 0 0 - 4 4 0 - 4 6 0 - 3 2 0 - 3 6 0 - 4 2 0 - 3 0 8 . 4 k J / m ol STO-3G - 3 2 2 . 8 k J / m ol 3-21G* 1s 1s ' - 3 3 2 . 9 k J / m ol 6-31G* 1s 1s ' - 3 6 8 . 0 k J / m ol MP2 3-21G(*) -458.1 kJ/mol experimental - 3 4 7 . 7 k J / m ol 6-311G** 1s 1s ' 1s " & p - 4 2 0 . 6 k J / m ol MP2 6-311G** - 3 4 4 . 9 k J / m ol 6-31G** 1s 1s ' & p -450.9 kJ/mol MP4 cc-pVTZ -452.5 kJ/mol CCSD cc-pVTZ -441.9 kJ/mol CCSD 6-311G** Atomic Orbital Terms in Valence Shell (number of Gaussian primitives) Atoms: Hydrogen 1st and 2nd row 1st row 2nd row Orbital: 1s 1s' 1s" 2p s s' s" p p' p" 3d 3d STO-3G 3 3 3 3-21G(*) 2 1 2 1 2 1 1 3-21G* 2 1 2 1 2 1 1 1 6-31G* 3 1 3 1 3 1 1 1 6-31G** 3 1 1 3 1 3 1 1 1 6-311G** 3 1 1 1 3 1 1 3 1 1 1 1 cc-pVTZ
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Unformatted text preview: 7 1 1 2p1d 7 1 1 3 1 1 2d1f 2d1f cc-pVTZ gaussian coefficients ( α ) different for valence s(7-711) and p(7-311) orbitals. Note: A 6-31G* or 6-31G** orbital uses 6 total primitives for a core orbital and 5 total primitives for a valence s or p orbital H 2 at 6-311G** : Ψ MO = 0.186 1S A (inner) + 0.288 1S A (middle) + 0.133 1S A (outer) + 0.023 2P ZA + 0.186 1S B (inner) + 0.288 1S B (middle) + 0.133 1S B (outer) - 0.023 2P ZB W.J. Hehre, L.Radom, P. v.R. Schlyer, J.A.Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, NY, 1986...
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This document was uploaded on 02/22/2012.

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