Wavefunctions and Binding Energies of the Titanium Monoxide Molecule

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Abstract
Approximate wavefunctions for the low‐lying 1Σ+ state of the titanium monoxide molecule have been calculated by the method of Roothaan at three internuclear distances about the minimum of the potential energy curve. Basis orbitals were chosen to represent the principal effects of distortion and polarization of the atomic constituents for a very limited set of atomic basis orbitals. The calculations yield approximate Hartree—Fock molecular constants and binding energies for the 1Σ+ state, and for the 3Δ ground state and other excited states relative to the 1Σ+ state. An empirical estimate of the net molecular correlation energy relative to separated atoms is made using purely atomic data for appropriate ionic constituents of the molecule. The computed dissociation energies are in qualitative agreement with experimental values but have small errors partly owing to the approximations employed in the calculations. The ground‐state parameters obtained here are De=5.61 eV, Re=1.539 Å, ωe=1263 cm—1, compared with experimental values De=6.86±0.30 eV, Re=1.620 Å, ωe=1008.4 cm—1.