One of their most recent publications is Accurate potential energy functions and non-adiabatic couplings in the Mg + H system. Which was published in journal Chemical Physics Letters.

More information about M. Guitou research including statistics on their citations can be found on their Copernicus Academic profile page.

Accurate potential energy functions and non-adiabatic couplings in the Mg + H system

AbstractPotential energy functions of the MgH molecule are investigated by the MRCI method using large active space and basis sets. The calculations are performed up to the Mg(3s3d,1D) + H dissociation limit. The molecular constants compare well with the available data. The dipole moment functions exhibit a series of crossings due to the strong interactions between the states. Radial and rotational couplings among these states are also calculated, with a state-averaged MCSCF approach. This work will enable calculations of collisional cross sections and rate coefficients, important for the modelling of stellar spectra when collisions compete with radiative processes in non-LTE conditions.

Quantum chemistry and nuclear dynamics as diagnostic tools for stellar atmosphere modeling

Highlights•The potential energy functions of the 16 lowest doublet electronic states of the MgH molecule were calculated.•Importance of mutual neutralization Mg+ + H− and ionization from Mg + H was shown.•Rate coefficients permit to model spectral lines in stellar atmospheres.•Astrophysical consequences are presented.