Command MRCRS
The command MRCRS allows you to calculate the m-state resolved cross sections
defined by Eqs. (14) and (28) of B. Follmeg, P. Rosmus, and H.-J. Werner,
J. Chem. Phys. 93, 4687 (1990). The command line is
where the input parameters are:
JOB,IENERG The program searches for previous calculated tensor cross
sections in the file
Job{ienerg}.tcb, where IENERG is an integer
(IENERG = 1, 2, ... etc.)
The MRCRS command must have been preceded by the command TENXSC, which
creates the table of tensor cross sections used.
Note that the
m-state resolved cross sections for a transition from rotational level J to J'
will be correct only if the parameter KMAX in the TENXSC command is
MRCRS invokes the calculation of the m-state resolved cross
sections appropriate to a Legendre expansion of a cylindrically
symmetric distribution of the relative velocity vectors with respect to
the z-axis. Here too, the calculated Legendre terms will be correct only
for values of (the Legendre index) which are .le. the parameter
LAMMAX in the previous invocation of TENXSC.
The calculated m-state resolved cross sections are printed out to the
file Job{ienerg}.mcs as well as to the standard output
Go to:
Commands | TENXSC command | An example of the MRCRS command | Hibridon Help