Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

Abstract

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 cluster quantum calculations on these systems. We compute full potential energy curves, excitation energies, ionization energies, electronic configurations, and spectroscopic parameters with large quadruple-zeta and quintuple-zeta quality correlation consistent basis sets.