The current version of PGOPHER
is the product of
many years research in the general area of spectroscopy. During
that time my work has mainly been funded by the Engineering and Physical Sciences
Research Council (EPSRC)
and (in the early stages) by The Royal Society
. I should
also acknowledge the input of colleagues in Bristol and around the
world for assistance in testing, finding bugs and making
suggestions for improvements to the programs. There are too many
to name individually on the whole, though I should mention Nicky
Elliott who helped in the preparation of first version of this
documentation, and Brant Billinghurst of the Canadian Light Source
encouraged me to work on the spectra that led to the development
of the process described in Automatic
Fitting of the nu5 band of cis 1,2-Dichloroethene
Some specific mentions for recent additions:
- Samuel Meek (Göttingen) for help with the full
implementation of the linear molecule nuclear hyperfine
parameters dJ and
- Jeroen Maat (Groningen) for help with the SpinParity
- Tyler Nelson (Austin) for help with weighted contour
The spectra of N2
O and cis
- and trans
1,2-Dichlorothene used as examples in the Walk-through
of Simulating and Fitting a Simple Spectrum
and Automatic Fitting
recorded at the Canadian
with Brant Billinghurst. The Canadian Light
Source is supported by the Canada Foundation for Innovation,
Natural Sciences and Engineering Research Council of Canada, the
University of Saskatchewan, the Government of Saskatchewan,
Western Economic Diversification Canada, the National Research
Council Canada, and the Canadian Institutes of Health Research.
Other software used
All versions of PGOPHER make use of the
for matrix diagonalisation and selected other matrix operations,
as described in E Anderson, Z Bai, C Bischof, S Blackford, J
Demmel, J Dongarra, J Du Croz, A Greenbaum, S Hammarling, A
McKenney and D Sorensen, LAPACK users guide, 3rd Ed., Society for
Industrial and Applied Mathematics, Philadelphia, 1999.
In addition the following components are used are used in some
Windows versions of the program, or have been used as a base for
The files as originally downloaded are included in the
wutils/required directory in the source code archives.
The following were used for fundamental constants and atomic
- P.J. Mohr, B.N. Taylor, and D.B. Newell (2015), "The 2014
CODATA Recommended Values of the Fundamental Physical Constants"
(Web Version 7.0). This database was developed by J. Baker, M.
Douma, and S. Kotochigova. Available:
http://physics.nist.gov/constants [Accessed Sep 2015]. National
Institute of Standards and Technology, Gaithersburg, MD 20899.
- Coursey, J.S., Schwab, D.J., Tsai, J.J., and Dragoset, R.A.
(2015), Atomic Weights and Isotopic Compositions (version
4.1). [Online] http://physics.nist.gov/PhysRefData/Compositions
[Accessed 5 Nov 2015]. National Institute of Standards and
Technology, Gaithersburg, MD.