Issue 0, 1976

Applications of a simple molecular wavefunction. Part 16.—Bond angles and orbitals of singlet CH2

Abstract

The simple Floating Spherical Gaussian Orbital method gives low bond angles when lone pair electrons are present in the molecule on the atom participating in the two bonds. A way of modifying the lone pair orbital to correct this by using a linear combination of gaussian functions is described. The non-orthogonal orbitals have been transformed to orthogonal orbitals using the Löwdin procedure. Changes in the component energies are examined and the reason for the improvement in the calculated bond angle discussed.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans. 2, 1976,72, 2233-2241

Applications of a simple molecular wavefunction. Part 16.—Bond angles and orbitals of singlet CH2

L. P. Tan and J. W. Linnett, J. Chem. Soc., Faraday Trans. 2, 1976, 72, 2233 DOI: 10.1039/F29767202233

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