Command DIFCRS


To compute differential cross sections, the alignment (A0(2)) and hexapole moments (A0(4)) of the products, m-dependent cross sections, and steric (oriented) cross sections using previously computed S matrices enter the command (the units of the cross setions are square Angstroms). The definition of the moments A0(2) and A0(4) is given in C. H. Greene and R. N. Zare, J. Chem. Phys. 78, 6741 (1983). where

{jobnam} the jobname under which the S matrices have been stored {jobname}n.smt. Here n denotes the value of the parameter ienerg (see below). These S matrices must have been previously generated using

The default value of {jobname} is the value you have set with the command JOB, or, if no value has been set, {jobname}=JOB

j1,in1  rotational quantum number and additional index for the initial state

j2,in2   rotational quantum number and additional index for the final state

ang1,ang2  initial and final angle (in degrees)

dang   step size (in degrees) for scan through angles.

ienerg  the cardinal value of the energy for which the differential cross section is computed. i.e. if ienerg = 2, then the second energy S matrices [{jobname}2.smt] are used

jtotend   the maximum value of Jtot included in determining the scattering amplitude. N. B. This can not be larger than the variable JTOT2 used in the initial calculation

ipr

mflag stflag

alpha, beta   parameters which define the mixture of e and f lamda-doublet states in the "heads" or "tails" orientation.


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