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Dispersed Fluorescence Spectrum 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: cfbrdisp.pgo

The data file simulates the vibrational structure of the dispersed fluorescence spectrum obtained by exciting v2 = 1 in the A state of CFBr. (See Rotational Structure of the A-X electronic transition in CFBr for the rotational structure.) The data file is a reasonably straightforward example of simulating vibrational structure. Notes:

This file also provides an example of using a Non-Boltzmann Population to simulate fluorescence from v2 = 1 rather than v2 = 0 that a Boltzmann population would imply. This was set up by:
  1. Use "View","States" to bring up the State Details Window.
  2. Select the A state in the Active Object combo box at the top of the window.
  3. Right click on the required state in the "Eigenvalues" pane (the lower matrix), here state number 2 "0,1,0", and select "Add to population selection".
  4. The required population is now a parameter in the A state manifold object.
  5. To use the manually entered populations rather than a Boltzmann population, set the temperature negative.

Note that a similar effect can be obtained using vMin and vMax for various modes, though an implementation restriction in the current version means that values of vMin > 0 are likely to slow calculations for intensities considerably.

Dispersed fluorescence spectrum from v2 = 1:

Dispersersed fluorescence spectrum from the origin band, obtained by setting T = 300: