Subroutine to Generate Analytic Potential Energy Functions for the X and A States of NaH and NaD

Walji, Sentjens and Le Roy [ J.Chem.Phys. submitted December 2014 ] recently determined accurate analytic potential energy functions for the X(^1\Sigma^+) and A(^1\Sigma^+) states of NaH and NaD from combined-isotopologue direct-potential-fits to all of the available 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 NaH potential function subroutine, 'SUBROUTINE POTGEN_NaH-XA.f', are the mass numbers of the isotopologue of interest, an integer identifying which of the two 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 NaH/NaD 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 #89.

This subroutine for generating either of these potentials for either isotopologue is automatically distributed (by e-mail) to those who fill in the following form: Download Diatomic NaH 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 NaH Input data files for program LEVEL_8.2 .


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