Ab initio SCF-MO calculations on linear triatomic molecules
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Single configuration wave functions for the ground states of several small species have been calculated – 0CC ³Σ⁻ ; CNC ²π ; NCO ²π ; NC ²Σ⁺ ; PC ²Σ⁺ ; OBO ²π Extended, Slater function basis sets were used in these calculations, allowing the wave functions so calculated to approach the Hartree-Fock limit. One-electron properties have been calculated for the species; and, where possible, compared with the experimental results. Conclusions are drawn that the near Hartree-Fock wave function gives good predictions of one-electron properties. These investigations were continued for species containing second-row atoms – SCC ³Σ⁻ ; PCC ²π ; SCN ²π ; PC ²Σ⁺ The single configuration approximation has been used in the calculation of wave functions for excited states of some of these species - OCC; HCC; HNC; NCO; CNC. Conclusions are drawn that the single configuration wave function is not an adequate model of excited states. For the ground state species, HBO, a configuration interaction investigation was undertaken.
Thesis, MSc Master of Science
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