Molecule Types Asymmetric Tops Samples | <Prev Next> |
The data file simulates
the
rotational structure v2 = 1 - 0 band of the A-X
electronic transition of CFBr. (See the CFBr
Dispersed
Fluorescence Spectrum for the vibrational structure.) The
data file is a reasonably
straightforward example of an asymmetric
top molecule, with the only complication being the
presence of two
isotopes of Br in equal abundance. This is reflected in that the
file
includes the two Molecules (CF79Br
and
CF81Br) under the Species object
(CFBr).
Note that the Colour has been
set at the
molecule level, so that the contributions from the different
species
can be seen in the simulation. The plot below is essentially
figure 2
of the paper, with both the Show Sum and Show
Parts plot
options
set, to show both the overall spectrum (in black) and the
contribution from individual isotopes (in red and green).