InterpolatedPartitionFunction
To generate partition functions
from
an externally provided table of
values (such as those provided by HITRAN) add an
"InterpolatedPartitionFunction" object at the molecule level.
Provided
the active property is set then, when requiring partition
functions, PGOPHER
will interpolate from
the provided table, rather than attempting a sum over all
calculated
levels. Unless several ground state vibrational levels are
included in
the calculation, this approach is likely to be necessary for full
accuracy in absolute intensities. To load the table, right click
on the
object in the tree view
and select "Import...";
a
simple text file is expected with two values on each line, the
temperature (K) and the corresponding value of the partition
function.
On loading the file you will normally be prompted to select the
columns containing the temperature (T) and partition function
values, Q.
Settings
Active |
If true, use this to generate the partition function |
Order |
Order of Lagrangian Interpolation to use (should be even) |
Parameters
Zero |
Energy zero to use when calculating partition functions |
Scale |
Scale interpolated partition function by this |