Command OrientCro

Comand format

OrientCro Energy File-1 File-2 ...

This command computes the differential cross section for an oriented, i.e. fixed in space, molecule from the dynamical coefficients. 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 file as described in the definition of the command PhIon.

If the OrientData file has been defined then the data is also written to that file.

If the OrientGeom file has been defined then the geometry data is written to that file if that data is available

Data records used

• IPot, the ionization potential in eV.

Optional data records used

• Label, used in the text written to PlotData.
• OrientAverge, integer flag, = 0 for no average, = 1 for single photon ionization, that determines if an average over the azimuthal angle should be performmed. The default value is 0 for not performing the average.
• TargCompSel, for a degenerate target state, do only one of the components. The default is to sum all components.
• RotateFormIdy, Formula for rotation of photoionization matrix elements before computing cross section. Yields the same results as using the corresponding RotateForm before computing the cross sections.

Examples of use