Doubly excited autoionizing states of H/sub 2/
Ab initio potential curves have been determined for 24 doubly excited autoionizing states of H/sub 2/ having primarily the lowest /sup 2/..sigma../sup +//sub u/ and /sup 2/Pi/sub u/ states of H/sup +//sub 2/ as the core orbital. Fourteen of these states have not appeared previously in the literature. The configuration interaction wave functions are constructed with a Feshbach projection operator formalism. The accuracy of the calculations is assessed by comparison with calculations in the same bases on the lower bound states of H/sub 2/. The potential curves for the doubly excited states fall into three distinct groups with an energy ordering related to the Hartree energy of the most important configuration of each state. The relative energies of several doubly excited states and the corresponding singly excited bound states of H/sub 2/ are compared. The grouping of doubly excited states is in good agreement with the electron impact results of Kollman. Both the lowest two states of Q/sub 1/ /sup 1/..sigma../sup +//sub u/ symmetry and a Q/sub 2/ /sup 1/..sigma../sup +//sub u/ state with thresholds of 25.5, 27.8, and 33.3 eV, respectively, are important in the interpretation of dissociative photoionization and electron impact experiments. A Q/sub 2/ /sup 1/..sigma../sup +//sub g/ state with a threshold at 30.2 eV will contribute to the fast H atoms seen in several electron impact experiments.
- Research Organization:
- Boston College, Newton, Massachusetts 02159
- OSTI ID:
- 6523829
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 78:3; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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