All-electron and valence-electron calculations on AgH, Ag2, and AgO
- 15 November 1985
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (10) , 5174-5181
- https://doi.org/10.1063/1.449729
Abstract
Valence electron calculations have been carried out on the ground states of AgH, Ag2, and AgO and the excited 2∑+ state of AgO using the relativistic effective‐core potential (ECP) technique. Nonrelativistic all‐electron and valence‐electron calculations have also been performed on AgH and AgO. These results are compared to previous theoretical treatments and to existing experimental data. The previously undiscovered 2∑+ state of AgO is predicted to lie 1.29 eV above the 2∏ ground state.Keywords
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