## Subroutine to Generate Analytic Potential Energy Functions for the X
and A States of all Isotopologues of Br2

Yukiya et al. [J.Mol.Spectrosc. 283, 32-43 (2013)] recently determined
accurate analytic potential energy functions for the X(^1\Sigma_g^+)
and A(^3\Pi_{1u}) states of diatomic Bromine 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 Br_{2} potential function subroutine, 'potgenBr2.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 Br_{2} 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 #78`.

This subroutine for generating either of these
potentials for any chosen Br_{2} isotopologue is automatically
distributed (by e-mail) to those who fill in the following form:
Download Diatomic Bromine 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 Bromine LEVEL Input data files .

**Site owned by R.J. Le Roy: leroy @ UWaterloo.ca
**
This page was last updated on