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Issue 3, 1982
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Near-Hartree–Fock calculations on the ground state of the fluoronium ion, FH+2

Abstract

SCF wavefunctions have been calculated for the ground state of the fluoronium ion using a variety of contracted gaussian basis sets, ranging from a DZ, {4s2p/2s}, to a near-Hartree–Fock quality basis of {6s5p2d1f/3s2p}. The total energy obtained from the latter is –100.265 268 hartree, estimated to be 0.002 ± 0.001 hartree within its Hartree–Fock limit. Equilibrium geometry parameters, energy inversion barriers, harmonic force constants, proton affinities and a few one-electron properties have also been computed.

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Article type: Paper
DOI: 10.1039/F29827800447
Citation: J. Chem. Soc., Faraday Trans. 2, 1982,78, 447-455
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    Near-Hartree–Fock calculations on the ground state of the fluoronium ion, FH+2

    A. Mavridis and J. F. Harrison, J. Chem. Soc., Faraday Trans. 2, 1982, 78, 447
    DOI: 10.1039/F29827800447

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