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>