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  • Title: Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10.
    Author: Lu WC, Wang CZ, Schmidt MW, Bytautas L, Ho KM, Ruedenberg K.
    Journal: J Chem Phys; 2004 Feb 08; 120(6):2638-51. PubMed ID: 15268407.
    Abstract:
    The method, introduced in the preceding paper, for recasting molecular self-consistent field (SCF) or density functional theory (DFT) orbitals in terms of intrinsic minimal bases of quasiatomic orbitals, which differ only little from the optimal free-atom minimal-basis orbitals, is used to elucidate the bonding in several silicon clusters. The applications show that the quasiatomic orbitals deviate from the minimal-basis SCF orbitals of the free atoms by only very small deformations and that the latter arise mainly from bonded neighbor atoms. The Mulliken population analysis in terms of the quasiatomic minimal-basis orbitals leads to a quantum mechanical interpretation of small-ring strain in terms of antibonding encroachments of localized molecular-orbitals and identifies the origin of the bond-stretch isomerization in Si4H6. In the virtual SCF/DFT orbital space, the method places the qualitative notion of virtual valence orbitals on a firm basis and provides an unambiguous ab initio identification of the frontier orbitals.
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