Fourier transforms in chemistry – diffraction and spectrometric applications
We employ Maple’s ability to compute symbolic Fourier transforms
of continuous curves
to extract essential chemical information from interferograms produced
with contemporary
laboratory instruments. An interferogram is a function in the distance
or time domain produced from
the interference of waves, of which Fourier transformation into the
wavenumber or frequency
domain yields a distribution or spectrum that contains precise
information about molecular structure
and properties. We describe in turn each of four prototypical
applications of continuous Fourier
transforms – applied to diverse signals from coherent electron
scattering, coherent xray scattering,
microwave emission and infrared absorption – and then demonstrate how
the capabilities of software
for computer algebra enable the derivation of information in a
chemically meaningful form. We
distinguish between Fourier exponential, cosine and sine transforms that
yield novel complementary
information about molecular properties.
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