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

Optional data records used

Examples of use