Abstract
The ground ${}^5\Sigma _u^ -$5Σu− state of Sc2 was studied by the valence multireference configuration interaction method with single and double excitations plus Davidson correction (MRCISD(+Q)) at the complete basis set limit. The calculations were made under C2v symmetry restrictions, which allowed us to obtain at the dissociation limit the Sc atoms in different states (in all previous studies of Sc2 the D2h symmetry group was employed). From the Mulliken population analysis and energy calculations follows that in the ground state Sc2 dissociates in one Sc in the ground state and the other in the second excited quartet state, 4Fu. The corrected parameters of the ground potential curve are the following: Re = 5.2 bohr, De = 50.37 kcal/mol, and ωe = 234.5 cm-1. The dissociation energy in respect to the dissociation on two Sc in the ground states was estimated as De = 9.98 kcal/mol.
Highlights
The 3d transition-metal clusters have attracted a wide attention both experimentally and theoretically.[1]
Manganese systems are characterized by very unusual magnetic behavior depending on their environment.[2,3]
At the equilibrium distance a strong atom-atom interaction populates the 4p atomic orbitals, which remain populated at infinity; it transfers 0.29e on 3d orbitals and makes the closed 4s shell partly open
Summary
The 3d transition-metal clusters have attracted a wide attention both experimentally and theoretically.[1]. The unusual magnetic behavior of Mn systems appears as well in the nanoscale range in the case of Mn clusters.[5,6,7] The electron spin resonance (ESR) studies of Mn2 and Mn5 in rare-gas matrices, revealed that Mn2 has an antiferromagnetic ground state with S=0, whereas Mn5 has a ferromagnetic ground state with all spins parallel and S=25/2.5
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