Mac OS app for Discrete Variable Representation solutions of eigenvalue problem for 1-D potential energy surface

THIS MAC APP IS FOR SOLVING NUCLEAR SCHRODINGER EQUATION FOR VIBRATING DIATOMIC MOLECULE ON A SINGLE POTENTIAL CURVE USING 1-DIMENSIONAL DISCRETE VARIABLE REPRESENTATION METHOD

Loading the potential file:

File->Open menu will open dialog window to choose file that contains potential data.

The potential data file should contain two columns (R,E), first one is distance R in bohrs, second is potential energy E in cm-1 (wavenumbers) 

Inputs:

Atomic masses of atoms composing the AB molecule, Mass A and Mass B should be given in atomic mass units

Settings for radial DVR grid:

The radial DVR grid is set by providing initial distance R, final distance R and number of grid points between this range. Usually 200, 300 grid points is enough, but sometime it may be good to check larger number for convergence of bound states and smoothness of wave function plots

Output:

Number of vibrational energies one wants to display in a table to the left of Input and Output controls

For which vibrational state one wants to save the wavefunction to the external file. 

Limits for x-axis on the plot of the wavefunction or density

Buttons:

"Calculate Vibrational Energies" button will start DVR calculations and display results of vibrational energies, average distance for given vibrational state, and rotational constant. 

"Save Energies, R and Bv to a File" will save values from the table to the external file 

"Save Wavefunction to a File" will save R grid and wavefunction corresponding to the vibrational quantum number selected in the Output control

Radio buttons below the table are for selecting what plot will be displayed after clicking on given vibrational energy in the table