2 Apr 2013: Apologies for the website outage due to a hardware failure. Everything including the interactive samples should now be working, but note that a further short outage may be required soon to allow for a move to a new server
15 Mar 2013: Incorrect values for the Einstein A coefficient can be displayed if the plot units are different from the calculation units. This is fixed in versions after 7.1.325; for older versions just make sure the plot units and calculation units are the same when A is required.
28 Jul 2011: Selected transitions are omitted for simulations of the unusual symmetric top point groups C3h...C6h (involving states with E symmetry) and S4...S12 (for non totally symmetric states). An initial fix has been made in version 7.1.217 and above, available under development versions.
7 Feb 2011: An issue with simulating spectra with equivalent nuclei has been discovered. It arises if either:
- Hyperfine structure is simulated, and there is more than one pair of equivalent nuclei. Fixing this has required a change in statistical weight settings - see Hyperfine structure in the B-X transition in I2 and Stark effect in (NO)2 for examples.
- The Zeeman or Stark effect is being simulated, and statistical weights are not equal.
The issues have been fixed in version 7.1.145 and above, currently available under development versions.
13 September 2010 - Version 7.1: Bug fix release - In the vibrational only mode, linear molecule Franck-Condon factor calculations for states with non zero vibronic angular momentum had incorrect intensities, as the degeneracies were not properly accounted for. A few other minor issues have also been fixed.
- Interactive adjustment of parameters with the mouse.
- Fits to combination differences.
- Uncertainties in calculated line positions can now be estimated from the results of least squares fitting. This is enabled by the ShowEstUnc setting at the top level.
- A separate nuclear spin temperature can be set, Tspin, to model the non equilibration of nuclear spin states on cooling, such as the ortho and para states in H2.
- Alternative, simplified line list
format.
- A command line version of PGOPHER is also now available,
with text or Binary format output.
This is particularly suitable to using PGOPHER with other programs.
- Doppler double peak line
shape, as often found in Fourier transform
microwave spectroscopy which can be used in addition to the standard
Gaussian, Lorentzian and Voigt line shapes.
See here for a detailed list of changes, including notes on upgrading from previous versions.
PGOPHER is a general purpose program for simulating and fitting rotational, vibrational and electronic spectra. It represents a distillation of several programs written and used over the past decade or so within the Bristol laser group and elsewhere, but 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, with a separate mode for vibrational structure. 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, intensities or band contours.
