CFBr Spectrum

This example spectrum shows the A-X electronic transition of CFBr.  This is an example of an asymmetric top molecule.  The constants given here are my own, obtained from line position fitting the PGOPHER simulation to an experimental spectrum obtained by laser induced fluorescence. Initially, a PGOPHER simulation was created using some approximate constants from P. T. Knepp, C. K. Scalley, G. B. Bacskay and S. H. Kable, J. Chem. Phys., 109, (2220). 

</Mixture><?xml version="1.0"?>
<Mixture Name="cfbr.pgo">
  <Parameter Name="Lorentzian" Value="0.015"/>
  <Parameter Name="OThreshold" Value="1E-6"/>
  <Parameter Name="Temperature" Value="10"/>
  <Parameter Name="FMin" Value="23575"/>
  <Parameter Name="FMax" Value="23576"/>
  <Species Name="CFBr">
    <AsymmetricMolecule Name="CF79Br" Colour="Red" C2zAxis="a" Jmax="40" PointGroup="C2v">
      <AsymmetricManifold Name="X">
        <AsymmetricTop Name="v=000" Symmetry="A1">
          <Parameter Name="A" Value="2.2"/>
          <Parameter Name="B" Value="0.14/>
          <Parameter Name="C" Value="0.13/>
        </AsymmetricTop>
      </AsymmetricManifold>
      <AsymmetricManifold Name="A">
        <AsymmetricTop Name="v=042" Symmetry="B1">
          <Parameter Name="Origin" Value="23571/>
          <Parameter Name="A" Value="3.7/>
          <Parameter Name="B" Value="0.12/>
          <Parameter Name="C" Value="0.12/>
        </AsymmetricTop>
      </AsymmetricManifold>
      <TransitionMoments Bra="X" Ket="A">
        <CartesianTransitionMoment Axis="c" Bra="v=000" Ket="v=042">
          <Parameter Name="Strength" Value="1"/>
        </CartesianTransitionMoment>
      </TransitionMoments>
    </AsymmetricMolecule>
    <AsymmetricMolecule Name="CF81Br" Colour="Blue" C2zAxis="a" Jmax="40" PointGroup="C2v">
      <AsymmetricManifold Name="X">
        <AsymmetricTop Name="v=000" Symmetry="A1">
          <Parameter Name="Origin">
          <Parameter Name="A" Value="2.2/>
          <Parameter Name="B" Value="0.14/>
          <Parameter Name="C" Value="0.13/>
        </AsymmetricTop>
      </AsymmetricManifold>
      <AsymmetricManifold Name="A">
        <AsymmetricTop Name="v=042" Symmetry="B1">
          <Parameter Name="Origin" Value="23572/>
          <Parameter Name="A" Value="3.7/>
          <Parameter Name="B" Value="0.12/>
          <Parameter Name="C" Value="0.12/>
        </AsymmetricTop>
      </AsymmetricManifold>
      <TransitionMoments Colour="None" Bra="X" Ket="A">
        <CartesianTransitionMoment Axis="c" Bra="v=000" Ket="v=042">
          <Parameter Name="Strength" Value="1"/>
        </CartesianTransitionMoment>
      </TransitionMoments>
    </AsymmetricMolecule>
  </Species>
</Mixture>