The electronic states of TeO2

Harold Basch, D. Cohen, M. Albeck

Research output: Contribution to journalArticlepeer-review


The electronic properties and geometry of TeO2 have been calculated using an ab initio complete active space, multi-configuration self-consistent field method with a double-zeta plus polarization Gaussian basis set. Compact effective potentials, derived from relativistic atomic orbitals for the tellurium atom, were used to replace the atomic core electrons. Like ozone, the 1A1 ground state is found to have a double minimum consisting of a lower-energy open form and a higher-energy ring geometry with an OO bond. The calculated ground-state equilibrium bond length (R=1.83 Å) and angle (θ=111.9°) agree well with experiment. The ring structure (R=2.02 Å and θ=63.6°) is calculated to lie 2.02 eV above the ground-state equilibrium geometry with a 3.13 eV barrier for open → ring. The first excited state, 3B1, is predicted to be bound relative to the ground-state dissociation energy.

Original languageEnglish
Pages (from-to)450-454
Number of pages5
JournalChemical Physics Letters
Issue number5-6
StatePublished - 11 May 1988


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