Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] admx_v1_0.tar.gz(241 Kbytes)|
|Manuscript Title: ABC: a quantum reactive scattering program.|
|Authors: D. Skouteris, J.F. Castillo, D.E. Manolopoulos|
|Program title: ABC|
|Catalogue identifier: ADMX_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 133(2000)128|
|Programming language: Fortran.|
|Computer: SGI Origin 200, Compaq DS20.|
|Operating system: IRIX, Digital UNIX.|
|RAM: 128M words|
|Word size: 32|
|Keywords: Molecular physics, Quantum reactive scattering, Hyperspherical coordinates, Chemical reaction dynamics.|
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.
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.
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.
Highly dependent on the input parameters. For the F + HD test calculation given, approximately 30 minutes on a Compaq DS20 workstation.
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