Single-Center Calculations on the Lowest-Lying Πu and Πg Excited States of H2
- 1 December 1966
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (11) , 3928-3933
- https://doi.org/10.1063/1.1727440
Abstract
Single‐center wavefunctions are constructed for the lowest‐lying singlet and triplet Πu(1sσ2pπ) and Πg(1sσ3dπ) excited states of the hydrogen molecule using a basis set of integral Slater‐type orbitals centered at the molecular midpoint. It is found that the convergence is more rapid than for a corresponding single‐center calculation on the ground state. The error in the binding energy is about 0.065 eV for the Πu states and 0.033 eV for the Πg states if a 19‐term configuration‐interaction wavefunction is used for the description of each.Keywords
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