Command RotOrientAsym
Command format
RotOrientAsym Energy File-1 File-2 ...
This command computes the differential cross section for an oriented, i.e. fixed in space,
non-linear molecule from the dynamical coefficients including the effects of rotation before fragmentation.
See J. A. Lopez-Dominguez and R. R. Lucchese, Phys. Rev. A 93, 033421 (2016).
The value of Energy (in eV)
selects which photoelectron kinetic energy to consider.
If the variables File-n are present, then the dynamical coefficients in those files
are processed. Otherwise, the program uses the automatically generated scratch files as
described in the definition of the command
PhIon.
If the OrientAsymData file has been defined then the data is also written to that file.
If the OrientAsymGeom file has been defined then the geometry data is written to that file
if that data is available.
If the OrientAsymEig file has been defined then the eigenvalues of the rotational
Hamiltonian are written to that file
Data records used
-
JMax,
The values of the rotational quantum numbers J and J' to be used
to compute the final state asymetric-rotor rotational wave function for the non linear molecule studied.
If not defined then default value is JPPMax + LMax + 1. Note that either JMax or JPPMax must be defined.
-
JPPMax,
Maximum value of initial state J, the default is to include all possible values, JMax + LMax + 1
-
IPot,
the ionization potential in eV.
Optional data records used
-
Label,
used in the text written to
PlotData.
-
RotConstants,
if given, are the three rotational constants A B C in cm^-1. If
not given, their value is computed.
-
TargCompSel,
for a degenerate target state, do only one of the components. The default
is to sum all components.
-
TestOut,
If present then extra output for unit testing will be written.
-
LMaxK,
the maximum l in the dipole matrix elements used. Default value is
the maximum l found in the matrix elements, i.e. use all matrix elements.
Examples of use
-
test034,
Example of CH4 C1s ionization using precalculated dipole matrix elements