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

Abstract : Potential 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. (C) 2010 Elsevier B. V. All rights reserved.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00692872
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Submitted on : Tuesday, May 1, 2012 - 3:37:52 PM
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Marie Guitou, A. Spielfiedel, N. Feautrier. Accurate potential energy functions and non-adiabatic couplings in the Mg plus H system. Chemical Physics Letters, Elsevier, 2010, 488 (4-6), pp.145--152. ⟨10.1016/j.cplett.2010.02.031⟩. ⟨hal-00692872⟩

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