Electronic states of MgO: Spectroscopy, predissociation, and cold atomic Mg and O production

Abstract

We used multiconfigurational methods and a large basis set to compute the potential energy curves of the valence and valence-Rydberg electronic states of MgO molecule. New bound electronic states are found. Using these highly correlated wave functions, we evaluated their mutual spin-orbit couplings and transition moment integrals. For the bound electronic states of MgO, we deduced an accurate set of spectroscopic constants that agree remarkably well with experimental results. Moreover, our potentials, transition moments, and spin-orbit coupling evolutions are incorporated into Fermi golden rule calculations to deduce the radiative lifetimes of MgO(B (1)Σ(+)) rovibrational levels and the natural lifetimes of MgO(A (1)Π) vibrational levels, where a good agreement is found with experimental values. Finally, we suggest new routes for the production of cold Mg and O atoms and cold MgO molecules.

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

“…64,65 The two lowest lying electronic states are the singlet X 1 + and triplet a 3 with the former being favored by 0.2 eV. Both of these states have an "open shell" ionic character with Mg donating an electron to O and are correlated with ionic diabatic dissociation limits.…”

“…65 The calculations were performed with fixed equilibrium geometries taken from Ref. 65. PBE overestimates the atomization energies slightly, but predicts the correct order of adiabatic states.…”

Characterization of the MgO2+dication in the gas phase: electronic states, spectroscopy and atmospheric implications

“…We compute A e,SO (1 3 P) = 77.5 cm À1 . According to the wide discussion on the spin-orbit computations of MgO 17 and MgO + (ref. 18) using our methodology and the comparison of our data to the experimental ones, we expect that A e,SO (1 3 P) is accurate within 5%.…”

SPECTROSCOPIC CONSTANTS OF THE X1Σ+ AND 13Π STATES OF AlO+

“…Our value of, A SO,e (1 3 Π) = −65.9 cm −1 , should be accurate to within 5% (cf. discussions in Brites et al 2008;Maatouk et al 2010). We also computed the evolution of the á S P ñ…”

“…Here D 0 is derived as the energy of the AlO + thermochemistry needs revision and new experimental determinations, using, for instance, threshold photoelectron spectroscopies coupled to synchrotron radiation (Poully et al 2010;Briant et al 2012) or two-color visible-ultraviolet pulsed field ionization-photoelectron methods (Luo et al 2015a(Luo et al , 2015b. Table 4 gives the AIE of AlO.…”