Electronic structure and inversion barrier of phosphine. An ab initio SCF–LCAO–MO study

J. M. Lehn; B. Munsch

doi:10.1039/C29690001327

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Electronic structure and inversion barrier of phosphine. An ab initio SCF–LCAO–MO study

J. M. Lehn and B. Munsch

Abstract

Near-Hartree–Fock SCF-LCAO-MO calculations with geometry optimization on PH₃ reveal the electronic structure (d orbital participation, nature of the lone pair) and the barrier to phosphorus inversion.

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DOI: https://doi.org/10.1039/C29690001327
Article type: Paper

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J. Chem. Soc. D, 1969, 1327-1329

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Electronic structure and inversion barrier of phosphine. An ab initio SCF–LCAO–MO study

J. M. Lehn and B. Munsch, J. Chem. Soc. D, 1969, 1327 DOI: 10.1039/C29690001327

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Journal of the Chemical Society D: Chemical Communications

Electronic structure and inversion barrier of phosphine. An ab initio SCF–LCAO–MO study

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Electronic structure and inversion barrier of phosphine. An ab initio SCF–LCAO–MO study

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