Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations
<jats:p> Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of catalysts and materials that contain Hf–O or Hf–B moieties. Here, we carry out high-level multi-reference configuration interaction theory and coupled cl...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing
2022
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| Online Access: | https://hdl.handle.net/1721.1/145492 |