Subroutine to Generate Analytic Potentials for the X State of all Isotopologues of MgH

Henderson et al. [J.Phys.Chem A xx(December 2013, in press)] recently determined an accurate analytic potential energy function for the X(^2\Sigma_g^+) State of Isotopic Magnesium Hydride from a combined-isotopologue direct-potential-fit to a large body of high quality spectroscopic data. A FORTRAN subroutine for generating this function may be downloaded by selecting the link below.

Solution of the Schrodinger equation with this potential function should use reduced masses based on the masses of the two atoms that may be incorporated though calls to subroutine 'MASSES.f' from program LEVEL, a copy of which is attached to the subroutine listing. The input parameters for this MgH potential function subroutine, 'potgenMgHX.f', are the mass numbers of the isotopologue of interest, and the array of radial distances at which the potential is to be generated. To facilitate use of this special MgH potential energy subroutine in the general-purpose bound-state subroutine LEVEL, an alternate version this subroutine may be generated by modifying this subroutine as described by its internal Comments,

This subroutine for generating either of these potentials for any chosen MgH isotopologue is automatically distributed (by e-mail) to those who fill in the following form: Download Diatomic MgH Potential Subroutine .

Similarly, sample input data files for performing Program LEVEL calculations using this potential for any isotopologue of MgH are automatically distributed (by e-mail) to those who fill in the following form: Download Program LEVEL Input data files for MgH .


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