Ground and excited state properties of ThBe and AcBe

In this work, the ground and excited states of ThBe and AcBe were investigated by performing high-level multireference and single-reference coupled-cluster quantum chemical calculations with large correlation consistent basis sets. Full potential energy curves (PECs), chemical bonding patterns, energetics, spectroscopic parameters (<i>T</i>_e, <i>r</i>_e, <i>ω</i>_e, and <i>ω</i>_e<i>x</i>_e), and spin-orbit effects of 13 and 8 electronic states of ThBe and AcBe, respectively, are reported. The ground electronic states of ThBe and AcBe are single-reference 1³Σ^- (1σ²2σ²1π²) and 1²Π (1σ²2σ²1π¹), respectively, and originate from their corresponding ground state fragments. The chemical bonding of ThBe (1³Σ^-) and AcBe (1²Π) are π-dative in character and are formed by d-electron transfers from Th/Ac to the empty 2p_<i>x</i> and 2p_<i>y</i> of the Be atom. The electron populations of the f-orbitals of both ThBe (1³Σ^-) and AcBe (1²Π) are minor which exhibit their "transition-metal-like" nature. The estimated bond energies of the spin-orbit ground states of ThBe (1³Σ^-_0⁺) and AcBe (1²Π_1/2) are 12.79 and 11.02 kcal mol^-1, respectively. Finally, the bond energy of ThBe was used to estimate its heat of formation Δ<i>H</i>0f(298 K) of 869.61 ± 6 kJ mol^-1.