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.