Electronic properties of ThC − and ThC

Ariyarathna, Isuru Rangana [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000252594248)

doi:10.1039/d5cp03110a

DOE OSTI · 3012226

Electronic properties of ThC − and ThC

Ariyarathna, Isuru Rangana [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000252594248)

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Abstract

The present study investigates the properties of low-lying states of ThC − and ThC using correlated wave function theories. To this end, we employed multireference calculations and various coupled-cluster approaches in combination with large correlation-consistent basis sets. These methods were applied to examine potential energy curves (PECs), electron configurations, energetics, spectroscopic constants, and spin–orbit coupling effects for 9 states of ThC − and 18 states of ThC. The ground states of ThC − and ThC were identified as single-reference 2 Σ + 1/2 (I) and $^3Σ^+_{0^-} (\textrm{I})$, respectively. Electron detachment from the 7s orbital of the Th center in ThC − [ 2 Σ + (I); 1σ 2 2σ1 3 σ2 1 π 4 ] yields ThC [ 3 Σ + (I); 1σ 2 2σ 1 3σ 1 1π 4 ]. The calculated adiabatic detachment energy (ADE) and vertical detachment energy (VDE) for this process are 1.591 and 1.604 eV, respectively. Furthermore, the dissociation energy (D 0 ) of ThC [$^3Σ^+_{0^-} (\textrm{I})$] is predicted to be 5.099 eV. The standard enthalpy of formation, $ΔH^{°}_{\textrm{f}}$ (298 K), of ThC is estimated to be 822.52 ± 6 kJ mol −1 .

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Ariyarathna, Isuru Rangana [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000252594248). 2025-10-08. Electronic properties of ThC − and ThC. https://doi.org/10.1039/d5cp03110a

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