PROGRAM SUMMARY
Title of program:
ABC
Catalogue identifier:
ADMX
Ref. in CPC:
133(2000)128
Distribution format: tar gzip file
Operating system: IRIX, Digital UNIX
High speed store required:
128MK words
Number of bits in a word:
32
Number of lines in distributed program, including test data, etc:
26083
Keywords:
Molecular physics, Quantum reactive scattering, Hyperspherical
coordinates, Chemical reaction dynamics.
Programming language used: Fortran
Computer:
SGI Origin 200 ,
Compaq DS20 .
Nature of problem:
The calculation of accurate quantum mechanical reaction probabilities
and state-to-state integral and differential cross sections for
atom-diatom chemical reactions.
Method of solution:
The ABC program uses a coupled-channel hyperspherical coordinate method
to solve the Schrodinger equation for the motion of the three nuclei (A,
B, and C) on a single Born-Oppenheimer potential energy surface. The
coupled-channel method used involves a simultaneous expansion of the
wavefunction in the Delves hyperspherical coordinates of all three
chemical arrangements (A+BC, B+CA, C+AB). The quantum reactive
scattering boundary conditions are applied exactly, without the use of
an imaginary absorbing potential, and the coupling between orbital and
rotational angular momenta is also implemented correctly for each value
of the total angular momentum quantum number.
The program uses the BLAS routines dgemm, dgemv, and dsyr and the LAPACK
routines dgetrf, dgetrs, dsytrf, dsytri, dsyev and dstev.
Restrictions:
The present version of the program is restricted to the H + H2, F + H2
and Cl + H2 reactions and their deuterium-substituted isotopomers.
Potential energy surfaces for other reactions may be included in future
releases.
Typical running time:
Highly dependent on the input parameters. For the F + HD test
calculation given, approximately 30 minutes on a Compaq DS20
workstation.