PGOPHER
is general purpose program
for simulating and
fitting rotational spectra. It represents a distillation of several
programs written and used over the past decade or so within the
Bristol
laser group and elsewhere, and the current version is a re-write
from
scratch to produce a general purpose and flexible program.
PGOPHER will
handle linear molecules and symmetric and asymmetric tops, including
effects due to unpaired electrons and nuclear spin. (Note that previous
Bristol
PGOPHER program
handled linear molecules only.)
The
program can
handle many sorts of transitions, including Raman, multiphoton and
forbidden transitions. It can simulate multiple species and states
simultaneously, including special effects such as perturbations
and state dependent predissociation. Fitting can be to line positions
or band contours.
The program is freely downloadable
from a supporting web site at Bristol
(
http://pgopher.chm.bris.ac.uk),
for Microsoft Windows, with beta versions
available for Linux and Apple Mac. The program is released as open
source, and can be compiled with open source tools.
Graphical User Interface Features
- Multiple simulations coloured by species, isotope, state or
transition type.
- Interactively changing spectrum range, temperature, linewidth,
display style.
- Displaying Fortrat diagrams and energy level plots
- Select transitions by lower or upper state J, symmetry
or ΔJ.
- Right clicking on peaks to see assignment.
- Overlaying experimental spectra from file(s) or the
clipboard (frequency, intensity format).
- Overlay pictures from pdf files or other
- Alt+left mouse dragging experimental spectra to adjust offset
between simulation and overlay.
Calculation Features
- Linear molecules in Hund's case (a) or (b). (Other cases can be
handled with some restrictions.)
- Symmetric top molecules
- Asymmetric top molecules
- Open and closed shell systems (symmetric tops are currently
closed shell only)
- Simulates microwave, infra-red, Raman and electronic absorption
and emission spectra.
- Multiphoton transitions, with any
combination of transition moments including interfering transition
moments.
- Handling an arbitrary number of states and perturbations between
them.
- Fitting to line positions or band contour.
- Handling arbitrary combinations of isotopes and molecules with
spectra coloured for easy identification.
- Simulate effects of quantum number dependent predissociation on
line width and intensity.
- Hyperfine structure (not currently for symmetric tops).
Supported Platforms
- Windows 9x/2000/XP
- Linux (Tested under Fedora Core 3&4, Red Hat Enterprise
3&4, Suse 9.3)
- Apple Mac (Tested under 10.3)