The predicted spectrum of the hypermetallic molecule MgOMg

Abstract

The predicted spectrum of the hypermetallic molecule MgOMg Ostojic, B.; Bunker, P.R.; Schwerdtfeger, P.; Assadollahzadeh, B.; Jensen, P. The present study of MgOMg is a continuation of our theoretical work on Group 2 M 2 O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear 1 S + g ground electronic state and a very low lying first excited triplet electronic state that is also linear; the triplet state has 3 S + u symmetry. No gas phase spectrum of this molecule has been assigned, and here we simulate the infrared absorption spectrum for both states. We calculate the three-dimensional potential energy surface, and the electric dipole moment surfaces, of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pCVQZ basis set. A variational MORBID calculation using our potential energy and dipole moment surfaces is performed to determine rovibrational term values and to simulate the infrared absorption spectrum of the two states. We also calculate the dipole polarizability of both states at their equilibrium geometry in order to assist in the interpretation of future beam deflection experiments. Finally, in order to assist in the analysis of the electronic spectrum, we calculate the vertical excitation energies, and electric dipole transition matrix elements, for six excited singlet states and five excited triplet states using the state-average full valence CASSCF-MRCISD/aug-cc-pCVQZ procedure.

Synthesis of mixed hypermetallic oxide BaOCa + from laser-cooled reagents in an atom-ion hybrid trap

“…For BeOBe, the singlet was found to be the ground state, just 243 cm −1 below the triplet. Theoretical predictions of bonding and structure have also been reported for MgOMg (5), CaOCa (6), and SrOSr (7 ).…”

The Predicted Spectrum and Singlet–Triplet Interaction of the Hypermetallic Molecule SrOSr

“…w w w (8) with the summation running over all rovibronic states of the molecule, S(f ← i) is the line strength of an electric dipole transition…”

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

“…Another interesting class of potentially laser-coolable molecules are hypermetallic neutral and ionic oxides of alkaline-earth metals with a general chemical formula AOB, where A and B are the same or different alkaline-earth metals. Several possible variants of neutral AOB have been studied spectroscopically and theoretically, − and the quantum-state-controlled synthesis of CaOBa + has recently been demonstrated . Generalizing the concept of hypermetallic molecules, one can consider a series of molecular frameworks that would allow engineering of laser-coolable molecules with two or more cycling centers separated by various linkers (Figure ).…”