PROGRAM SUMMARY
Title of program:
MOLCOL
Catalogue identifier:
ADMK
Ref. in CPC:
131(2000)187
Distribution format: tar gzip file
Operating system: UNIX (AIX 3.2.5, IRIX 6.5, SunOS)
High speed store required:
16MK words
Number of bits in a word:
32
Number of lines in distributed program, including test data, etc:
3420
Keywords:
Molecular collisions, Rovibrationally inelastic scattering, Elastic,
Quantal coupled channels method, Fine structure excitation.
Programming language used: Fortran
Computer:
IBM RS6000 ,
SGI Origin 2000 ,
Sun E6500 .
Nature of physical problem:
Inelastic scattering between molecules and atoms possessing internal
structure is studied in the laboratory and by means of observations of
interstellar space. In order to interpret and analyze these
measurements and observations, quantal scattering codes are required
which compute inelastic cross sections as functions of the barycentric
collision energy.
Method of solution
The partial wave expansion (quantal coupled channels) techinque is
employed here. The Schrodinger equation is reduced to a set of coupled,
first order differential equations, which are solved by numerical
integration in the radial variable to obtain scattering matrices and
cross sections. The interaction potential must be supplied in a
specified functional form.
The program uses Lapack and Blas routines (for matrix algebra).
Restrictions on the complexity of the problem
The program treats collisions between two systems of arbitrary angular
momenta, j1 and j2, where j=l+s. System 2 may be allocated an
additional internal quantum number.
Typical running time
On an IBM RS6000 processor, the first test run (Section 4.1) requires
90 s, and the second test run (Section 4.2) requires 60 s.