C2 Swan Bands
This shows an example of an electronic spectrum. The constants are
taken from G. M. Lloyd and P. Ewart, J
Chem. Phys. 110, 385
(1999). The line positions agree with the calculated line positions
from the paper to about 0.0001 cm-1. A small adjustment was required to the contants -
the difference between pD+2qD
between the two
states is taken to be -9.42 rather than -0.942 as given in Table II.
(The value
given in Table II is not the value quoted by Prasad and Bernath as
quoted in the footnotes to the table.) Note that LimitSearch="True" is
required for the F1/F2/F3 quantum numbers to be calculated correctly.
See below for a larger example involving several vibrational states.
<?xml version="1.0"?>
<Mixture Name="D:\delphi\projects\pgopher\C2\c2a.pgo" nDF="1000">
<Parameter Name="Gaussian" Value="0.1"/>
<Parameter Name="Temperature" Value="3000"/>
<Parameter Name="FMin" Value="19260"/>
<Parameter Name="FMax" Value="21422"/>
<Parameter Name="Tvib" Value="6000"/>
<Species Name="C2" Jmin="0" Jmax="360">
<LinearMolecule Name="C2" Symmetric="True"
Jmax="400" AsymWt="0">
<LinearManifold Name="a3Piu"
Initial="True" LimitSearch="True">
<Linear Name="v=0"
Comment="Constants From G. M. Lloyd and P. Ewart , Journal of Chemical
Physics 110, 385 (1999)"
S="2" Lambda="Pi" gerade="False">
<Parameter
Name="B" Value="1.624075"/>
<Parameter
Name="A" Value="-15.2696"/>
<Parameter
Name="LambdaSS" Value="-0.1476"/>
<Parameter
Name="o" Value="0.675355"/>
<Parameter
Name="p" Value="0.002402"/>
<Parameter
Name="q" Value="-0.000497"/>
<Parameter
Name="D" Value="6.479E-6"/>
<Parameter
Name="H" Value="7.85E-12"/>
<Parameter
Name="AD" Value="0.000276"/>
<Parameter
Name="oD" Value="-8.22908E-6"/>
<Parameter
Name="pD" Value="1.1996E-7"/>
<Parameter
Name="qD" Value="-1.288E-8"/>
</Linear>
</LinearManifold>
<LinearManifold Name="d3Pig"
LimitSearch="True" Jmax="100">
<Linear Name="v=0"
Comment="Constants From G. M. Lloyd and P. Ewart , Journal of Chemical
Physics 110, 385 (1999)" S="2" Lambda="Pi">
<Parameter
Name="Origin" Value="19378.46456"/>
<Parameter
Name="B" Value="1.7456043"/>
<Parameter
Name="A" Value="-14.0005"/>
<Parameter
Name="LambdaSS" Value="0.031"/>
<Parameter
Name="o" Value="0.6094784"/>
<Parameter
Name="p" Value="0.0039452"/>
<Parameter
Name="q" Value="-0.0007636"/>
<Parameter
Name="D" Value="6.855E-6"/>
<Parameter
Name="AD" Value="0.000542"/>
<Parameter
Name="oD" Value="1.202E-8"/>
<Parameter
Name="pD" Value="-2.404E-8"/>
<Parameter
Name="qD" Value="1.202E-8"/>
</Linear>
</LinearManifold>
<TransitionMoments Bra="a3Piu"
Ket="d3Pig">
<SphericalTransitionMoment Bra="v=0" Ket="v=0">
<Parameter
Name="Strength" Value="0.73521"/>
</SphericalTransitionMoment>
</TransitionMoments>
</LinearMolecule>
</Species>
</Mixture>
This is a more complicated example, including many vibrational bands.
The 0-0 band is as above, with the additional constants from C.V.V.
Prasad and P.F. Bernath, Astrophys. J..426, 812 (1994). Note that the
vibrational states are all in the same manifold, though this is not
essential.
<?xml version="1.0"?>
<Mixture Name="D:\delphi\projects\pgopher\C2\swan.pgo" nDF="1000">
<Parameter Name="Gaussian" Value="20"/>
<Parameter Name="Temperature" Value="3000"/>
<Parameter Name="FMin" Value="9909.48140134859"/>
<Parameter Name="FMax" Value="28250.9762842657"/>
<Parameter Name="Tvib" Value="3100"/>
<Species Name="C2" Jmin="0" Jmax="360">
<LinearMolecule Name="C2" Symmetric="True"
RSquaredH="True" AsymWt="0">
<LinearManifold Name="a3Piu"
Initial="True" LimitSearch="True">
<Linear Name="v=0"
Comment="Constants From G. M. Lloyd and P. Ewart , Journal of Chemical
Physics 110, 385 (1999)"
S="2" Lambda="Pi" gerade="False">
<Parameter
Name="B" Value="1.624075"/>
<Parameter
Name="A" Value="-15.2696"/>
<Parameter
Name="LambdaSS" Value="-0.1476"/>
<Parameter
Name="o" Value="0.675355"/>
<Parameter
Name="p" Value="0.002402"/>
<Parameter
Name="q" Value="-0.000497"/>
<Parameter
Name="D" Value="6.479E-6"/>
<Parameter
Name="H" Value="7.85E-12"/>
<Parameter
Name="AD" Value="0.000276"/>
<Parameter
Name="oD" Value="-8.22908E-6"/>
<Parameter
Name="pD" Value="1.1996E-7"/>
<Parameter
Name="qD" Value="-1.288E-8"/>
</Linear>
<Linear Name="v=1"
Comment="CVV Prasad and PF Bernath, ApJ 426, 812 (1994)" S="2"
Lambda="Pi" gerade="False">
<Parameter
Name="Origin" Value="1618.02017"/>
<Parameter
Name="B" Value="1.607428"/>
<Parameter
Name="A" Value="-15.25173"/>
<Parameter
Name="LambdaSS" Value="-0.15327"/>
<Parameter
Name="o" Value="0.66982"/>
<Parameter
Name="p" Value="0.00272"/>
<Parameter
Name="q" Value="-0.0005816"/>
<Parameter
Name="D" Value="6.4447E-6"/>
<Parameter
Name="AD" Value="0.0002005"/>
</Linear>
<Linear Name="v=2"
Comment="CVV Prasad and PF Bernath, ApJ 426, 812 (1994)" S="2"
Lambda="Pi" gerade="False">
<Parameter
Name="Origin" Value="3212.7212"/>
<Parameter
Name="B" Value="1.590799"/>
<Parameter
Name="A" Value="-15.2382"/>
<Parameter
Name="LambdaSS" Value="-0.15"/>
<Parameter
Name="o" Value="0.66"/>
<Parameter
Name="p" Value="0.0026"/>
<Parameter
Name="q" Value="-0.00056"/>
<Parameter
Name="D" Value="6.4607E-6"/>
<Parameter
Name="AD" Value="0.0002"/>
</Linear>
<Linear Name="v=3"
Comment="CVV Prasad and PF Bernath, ApJ 426, 812 (1994)" S="2"
Lambda="Pi" gerade="False">
<Parameter
Name="Origin" Value="4784.0929"/>
<Parameter
Name="B" Value="1.57432"/>
<Parameter
Name="A" Value="-15.2167"/>
<Parameter
Name="LambdaSS" Value="-0.15"/>
<Parameter
Name="o" Value="0.6668"/>
<Parameter
Name="p" Value="0.0026"/>
<Parameter
Name="q" Value="-0.00056"/>
<Parameter
Name="D" Value="6.4772E-6"/>
<Parameter
Name="AD" Value="0.0002"/>
</Linear>
<Linear Name="v=4"
Comment="CVV Prasad and PF Bernath, ApJ 426, 812 (1994)" S="2"
Lambda="Pi" gerade="False">
<Parameter
Name="Origin" Value="6332.125"/>
<Parameter
Name="B" Value="1.55677"/>
<Parameter
Name="A" Value="-15.1986"/>
<Parameter
Name="LambdaSS" Value="-0.15"/>
<Parameter
Name="o" Value="0.66"/>
<Parameter
Name="p" Value="0.0026"/>
<Parameter
Name="q" Value="-0.00056"/>
<Parameter
Name="D" Value="6.5001E-6"/>
<Parameter
Name="AD" Value="0.0002"/>
</Linear>
<Linear Name="v=5"
Comment="3PU V=5" S="2" Lambda="Pi" gerade="False">
<Parameter
Name="Origin" Value="7857.83"/>
<Parameter
Name="B" Value="1.541"/>
<Parameter
Name="A" Value="-15.25"/>
<Parameter
Name="D" Value="7.3065E-6"/>
</Linear>
<Linear Name="v=6"
Comment="3PU V=6 GUESSB" S="2" Lambda="Pi" gerade="False">
<Parameter
Name="Origin" Value="9359.15"/>
<Parameter
Name="B" Value="1.5244"/>
<Parameter
Name="A" Value="-15.25"/>
<Parameter
Name="D" Value="7.4095E-6"/>
</Linear>
</LinearManifold>
<LinearManifold Name="d3Pig"
LimitSearch="True">
<Linear Name="v=0"
Comment="Constants From G. M. Lloyd and P. Ewart , Journal of Chemical
Physics 110, 385 (1999)" S="2" Lambda="Pi">
<Parameter
Name="Origin" Value="19378.46456"/>
<Parameter
Name="B" Value="1.7456043"/>
<Parameter
Name="A" Value="-14.0005"/>
<Parameter
Name="LambdaSS" Value="0.031"/>
<Parameter
Name="o" Value="0.6094784"/>
<Parameter
Name="p" Value="0.0039452"/>
<Parameter
Name="q" Value="-0.0007636"/>
<Parameter
Name="D" Value="6.855E-6"/>
<Parameter
Name="AD" Value="0.000542"/>
<Parameter
Name="oD" Value="1.202E-8"/>
<Parameter
Name="pD" Value="-2.404E-8"/>
<Parameter
Name="qD" Value="1.202E-8"/>
</Linear>
<Linear Name="v=1"
Comment="CVV Prasad and PF Bernath, ApJ 426, 812 (1994)" S="2"
Lambda="Pi">
<Parameter
Name="Origin" Value="21132.13932"/>
<Parameter
Name="B" Value="1.7254184"/>
<Parameter
Name="A" Value="-13.87387"/>
<Parameter
Name="LambdaSS" Value="0.02976"/>
<Parameter
Name="o" Value="0.61705"/>
<Parameter
Name="p" Value="0.004078"/>
<Parameter
Name="q" Value="-0.0008139"/>
<Parameter
Name="D" Value="7.0277E-6"/>
<Parameter
Name="AD" Value="0.0005519"/>
</Linear>
<Linear Name="v=2"
Comment="CVV Prasad and PF Bernath, ApJ 426, 812 (1994)" S="2"
Lambda="Pi">
<Parameter
Name="Origin" Value="22848.3908"/>
<Parameter
Name="B" Value="1.70434"/>
<Parameter
Name="A" Value="-13.8206"/>
<Parameter
Name="LambdaSS" Value="0.03"/>
<Parameter
Name="o" Value="0.6628"/>
<Parameter
Name="p" Value="0.004"/>
<Parameter
Name="q" Value="-0.000651"/>
<Parameter
Name="D" Value="7.106E-6"/>
<Parameter
Name="AD" Value="0.00052"/>
</Linear>
<Linear Name="v=3"
Comment="CVV Prasad and PF Bernath, ApJ 426, 812 (1994)" S="2"
Lambda="Pi">
<Parameter
Name="Origin" Value="24524.208"/>
<Parameter
Name="B" Value="1.681445"/>
<Parameter
Name="A" Value="-13.5233"/>
<Parameter
Name="LambdaSS" Value="0.03"/>
<Parameter
Name="o" Value="0.5746"/>
<Parameter
Name="p" Value="0.004"/>
<Parameter
Name="q" Value="-0.000751"/>
<Parameter
Name="D" Value="7.374E-6"/>
<Parameter
Name="AD" Value="0.00052"/>
</Linear>
<Linear Name="v=4"
Comment="3PG V=4 GuessB" S="2" Lambda="Pi">
<Parameter
Name="Origin" Value="26205.77"/>
<Parameter
Name="B" Value="1.6609"/>
<Parameter
Name="A" Value="-16.9"/>
<Parameter
Name="D" Value="7.203E-6"/>
</Linear>
<Linear Name="v=5"
Comment="3pg v=5 guessb" S="2" Lambda="Pi">
<Parameter
Name="Origin" Value="27829.59"/>
<Parameter
Name="B" Value="1.6397"/>
<Parameter
Name="A" Value="-16.9"/>
<Parameter
Name="D" Value="7.307E-6"/>
</Linear>
</LinearManifold>
<TransitionMoments Bra="a3Piu"
Ket="d3Pig">
<SphericalTransitionMoment Bra="v=0" Ket="v=0">
<Parameter
Name="Strength" Value="0.73521"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=0" Ket="v=1">
<Parameter
Name="Strength" Value="0.23963"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=0" Ket="v=2">
<Parameter
Name="Strength" Value="0.024457"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=0" Ket="v=3">
<Parameter
Name="Strength" Value="0.0007066"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=0" Ket="v=4">
<Parameter
Name="Strength" Value="5.5E-7"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=1" Ket="v=0">
<Parameter
Name="Strength" Value="0.213"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=1" Ket="v=1">
<Parameter
Name="Strength" Value="0.36359"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=1" Ket="v=2">
<Parameter
Name="Strength" Value="0.3614"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=1" Ket="v=3">
<Parameter
Name="Strength" Value="0.0598"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=1" Ket="v=4">
<Parameter
Name="Strength" Value="0.0021769"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=2" Ket="v=0">
<Parameter
Name="Strength" Value="0.04311"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=2" Ket="v=1">
<Parameter
Name="Strength" Value="0.2784"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=2" Ket="v=2">
<Parameter
Name="Strength" Value="0.16196"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=2" Ket="v=3">
<Parameter
Name="Strength" Value="0.4139"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=2" Ket="v=4">
<Parameter
Name="Strength" Value="0.0984"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=3" Ket="v=0">
<Parameter
Name="Strength" Value="0.0073689"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=3" Ket="v=1">
<Parameter
Name="Strength" Value="0.091575"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=3" Ket="v=2">
<Parameter
Name="Strength" Value="0.2707"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=3" Ket="v=3">
<Parameter
Name="Strength" Value="0.060268"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=3" Ket="v=4">
<Parameter
Name="Strength" Value="0.4275"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=4" Ket="v=0">
<Parameter
Name="Strength" Value="0.0011291"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=4" Ket="v=1">
<Parameter
Name="Strength" Value="0.021686"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=4" Ket="v=2">
<Parameter
Name="Strength" Value="0.12956"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=4" Ket="v=3">
<Parameter
Name="Strength" Value="0.2319"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=4" Ket="v=4">
<Parameter
Name="Strength" Value="0.0153"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=5" Ket="v=0">
<Parameter
Name="Strength" Value="0.00015816"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=5" Ket="v=1">
<Parameter
Name="Strength" Value="0.0042614"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=5" Ket="v=2">
<Parameter
Name="Strength" Value="0.039875"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=5" Ket="v=3">
<Parameter
Name="Strength" Value="0.15272"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=5" Ket="v=4">
<Parameter
Name="Strength" Value="0.1844"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=6" Ket="v=0">
<Parameter
Name="Strength" Value="2.0201E-5"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=6" Ket="v=1">
<Parameter
Name="Strength" Value="0.000732"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=6" Ket="v=2">
<Parameter
Name="Strength" Value="0.0096387"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=6" Ket="v=3">
<Parameter
Name="Strength" Value="0.05866"/>
</SphericalTransitionMoment>
<SphericalTransitionMoment Bra="v=6" Ket="v=4">
<Parameter
Name="Strength" Value="0.162"/>
</SphericalTransitionMoment>
</TransitionMoments>
</LinearMolecule>
</Species>
</Mixture>