The files given here simulate the IR spectra
of bands below 1000 cm
−1 of
cis- (
cisdichloroethene.pgo)
and
trans-(
transdichloroethene.pgo)
1,2-dichloroethene. The files were produced as part of the
development of the fitting methods described in “Automatic
and semi-automatic assignment and fitting of spectra with
PGOPHER”,
Colin M Western and Brant E Billinghurst,
Physical Chemistry
Chemical Physics, and the experimental spectra and a full
set of files used in the analysis can be found in "High resolution
spectra of cis- and trans- 1,2-dichloroethene", Colin M
Western and Brant E Billinghurst, University of Bristol Research
Data Repository,
doi:10.5523/bris.16lvnq33mt9ea24wclci640zhu.
See also
Automatic Fitting of the nu5 band
of cis 1,2-Dichloroethene and
Older
Method for Automatic Fitting - the nu11 band of cis
1,2-Dichloroethene.
The files given here contain are merged to contain several bands
from both the
35Cl
2 and
35Cl
37Cl
isotopologues, so calculating the spectra is relatively slow. For
this reason
AutoReplot
is turned off, and the
simulate
button must be pressed to see a spectrum. The intensities are only
qualitative. Some hot bands and perturbations are included, and
both files are fairly typical of how IR spectra of moderately
sized molecules can be simulated.