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Rotational Structure of the A-X Electronic Transition in CFBr

This example is taken from "A reanalysis of the A 1A"−X1A' transition of CFBr". B. S. Truscott, N. L.Elliott and C. M. Western, J. Chem. Phys. 130, 234301 (2009)

Data file: cfbr.pgo

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).