Abstract
The relativistic and all electron multireference based perturbation calculations of the transition metal hydrides are reported. The computed spectroscopic properties and the calculated potential energy curves for silver hydride were found to be in agreement with the experimental findings. The spin orbit states of the silver atoms, do not have well defined quantum numbers, and therefore correspond to Hund's coupling case.
| Original language | English |
|---|---|
| Pages (from-to) | 8015-8025 |
| Number of pages | 11 |
| Journal | Journal of Chemical Physics |
| Volume | 113 |
| Issue number | 18 |
| DOIs | |
| State | Published - 8 Nov 2000 |
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Witek, H. A., Nakijima, T., & Hirao, K. (2000). Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH. Journal of Chemical Physics, 113(18), 8015-8025. https://doi.org/10.1063/1.1308554