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- WaveFunc
- ~~~~~~~~
-
- Version: 1.00
-
- Date: 25th May 1996
-
- Author: Chris Johnson
-
- Address: 7 Lovedale Grove
- Balerno
- Edinburgh
- EH14 7DR
-
- Purpose: Chemistry related scientific software
- Demonstration of the following
- Å Wave functions
- Å Wave functions squared
- Å Franck-Condon overlap
-
- Status of software: Freeware (although small donations are
- always welcome)
-
- __________________________________________________________
-
- This application provides interactive help when the !Help
- application (or !Bubblehelp) is active, and requires Risc OS
- 3.1 or later.
- __________________________________________________________
-
- Running the application
- ~~~~~~~~~~~~~~~~~~~~~~~
- As a fully RISC-OS compliant application it can be started
- from within the desktop by double clicking on the !WaveFunc
- icon in a directory viewer, when it will be installed on the
- iconbar.
-
- On clicking with SELECT on the iconbar icon, a dialogue box
- will be opened, into which you can enter your chosen
- parameters. When you are satisfied with your parameters, you
- may then plot the graph, which can show up to three
- different vibrational levels (in the range 0 - 9)
-
- Use the on-line help once the application is running.
- __________________________________________________________
-
- This application demonstrates the form of the wave
- functions for the first ten vibrational levels of a harmonic
- oscillator. The wavefunctions for up to three different
- vibrational levels can be overplotted for comparison.
- Instead of the wave functions, you can instead elect to plot
- the square of the wave functions, which can be taken as
- being equivalent to the probability of finding the system in
- that particular state.
-
- In electronic spectroscopy, the intensity of vibrational
- component bands in an electronic transition is proportional
- to the overlap of the wave functions of the initial and
- final state. The third option gives a simple demonstration
- of this, in that the squares of the wave functions for two
- vibrational levels, and the overlap are plotted. Since the
- equilibrium bond extensions are often different in the two
- electronic states, there is also the option to offset the
- equilibrium position for the second vibrational level.
-
- Users are reminded that real molecules are not harmonic
- oscillators, but the general principles demonstrated here
- are equally valid for the anharmonic oscillator.
- __________________________________________________________
-
- The author would welcome bug reports, suggestions for new
- features or improvements, and can be contacted at the
- address given above, or via e-mail as
-
- C.A.Johnson@hw.ac.uk
-
- Registered users can obtain the latest version at any time
- by sending a disc and return postage, or request a
- uuencoded version by e-mail.
- __________________________________________________________
-
- This software is NOT public domain, but may be used and
- passed on freely, as long as all included files remain
- unaltered. If you wish to include this in a "PD" library,
- then it is polite to obtain permission from the author.
- __________________________________________________________
-
-
-