I would like to announce the general availability of PGOPHER, a 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.
PGOPHER is designed to be easy to use; it uses a standard graphical user
interface and the program is currently in use for undergraduate practicals
and workshops as well as research work. It has features to make comparison
with, and fitting to, spectra from various sources easy. In addition to
overlaying numerical spectra it is also possible to overlay pictures from
pdf files and even plate spectra to assist in checking that published
constants are being used correctly.
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. For queries please email:
[log in to unmask]
Colin Western
----------------------------------------
Colin Western
Reader in Chemistry, School of Chemistry, Cantock's Close Bristol BS8 1TS UK
Telephone: (0117) 928 8653 (Direct Line) (0117) 928 9000 (Switchboard)
Fax: (0117) 925 0612
e-mail: [log in to unmask]
http://www.chm.bris.ac.uk/staff/cwestern.htm
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