Our study provides a comprehensive theoretical examination of the energy levels associated with the neutral tantalum atom and its ions in various charge states (Ta, Ta, and Ta), employing the multiconfiguration Dirac-Hartree-Fock (MCDHF) method, and relativistic infinite order two-component (IOTC) method with multiconfiguration complete active space self-consistent field (CASSCF) followed by the second-order single-state multireference perturbation (CASPT2) methods. The effect of spin-orbit (SO) coupling is introduced via the restricted active space state interaction (RASSI) method, utilizing atomic mean field SO integrals (AMFI). Through IOTC CASSCF/CASPT2 RASSI calculations, we determined the electron affinity (EA) of the tantalum atom to be 0.321 eV, which stands among the most accurate theoretical values achieved to date. This result closely aligns with the experimental measurement of 0.329 eV. Our investigation highlights potential discrepancies between the predicted symmetry of the excited states of the tantalum anion and experimental observations. Additionally, we calculated the bonding energies for transitions from Ta to Ta and identified four potential bound or quasi-bound states in the tantalum anion.
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| http://dx.doi.org/10.1021/acs.jpca.4c04032 | DOI Listing |
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