Subroutine to Generate Analytic Potentials for the X, A, 'a' and 'c' States of Diatomic Lithium

Le Roy et al. [J.Chem.Phys 131,204309 (2009)], and Dattani and Le Roy [J.Mol.Spectrosc. 268, 199-210 (2011)] recently determined accurate analytic potential energy functions for the X (^1\Sigma_g^+), A (^1\Sigma_u^+), a (^3\Sigma_u^+) and c (1 ^3\Sigma_g^+) states of diatomic Lithium from combined-isotopologue direct-potential-fits to large bodies of high quality spectroscopic data. A FORTRAN subroutine for generating these functions may be downloaded by selecting the link below.

Solution of the Schrodinger equation with these potentials 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 Li2 potential function subroutine, 'potgenLi2.f', are the mass numbers of the isotopologue of interest, an integer identifying which of the four potentials is to be generated, and the array of radial distances at which the potential is to be generated. To facilitate use of this special Li2 potential energy subroutine in the general-purpose bound-state subroutine LEVEL, an alternate version this subroutine may be obtained by modifying this subroutine as described by its internal Comments, with a value of the integer ISTATE being specified at Line #82.

This subroutine for generating any of these potentials for any chosen Li2 isotopologue is automatically distributed (by e-mail) to those who fill in the following form: Download Diatomic Lithium Potential Subroutine .

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


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