Choosing Spectrum
from the main window menu will result in a new
window showing the calculated spectrum for the molecule.
In this window the mouse acts as follows:
Figure 4: The dialogue box for setting options for the
spectrum
The menu contains the following topics:
All modes
, IR active modes
, Raman
active modes
, and Inelastic neutron scattering
can be used to
select the type of spectrum desired. IR active modes are the default.Animate
, Draw arrows
, and Distort
can be
used to select whether the normal modes are to be shown animated or with arrows or
whether you want to distort the molecule along a normal mode. A distorted molecule
can be saved using the Save molecule
option from the main menu.
Animation is the default.Line spectrum
and Gaussian spectrum
can be used
to select whether the spectrum is drawn as simple line spectrum or
whether a Gaussian band shape [1] should be applied. Line spectrum is
the default.OK
button all weights are drawn at the atoms in the main window
and you can set an atom's weight just by clicking on it with the left mouse button.
All weights are set initially to zero, so that selecting Inelastic neutron scattering
as spectrum type produces nothing.Distort
is selected.Save drawing
in the main menu is shown and allows
you to save the spectrum as a TIFF, HPGL, or PostScript file (cf. p.