Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adxt_v1_0.tar.gz(10998 Kbytes)|
|Manuscript Title: WATERWAVES: wave particles dynamics on a complex triatomic potential|
|Authors: Simone Taioli, Jonathan Tennyson|
|Program title: WATERWAVES|
|Catalogue identifier: ADXT_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 175(2006)41|
|Programming language: Fortran 77.|
|Operating system: Linux.|
|RAM: case dependent; test run requires 976024 kBytes.|
|Keywords: Wavepacket, Jacobi coordinates, absorbing potential, expectation values, local complex potential approximation, triatomic molecules, asymptotic analysis.|
|PACS: 33.20, 39.30, 34.80 Ht.|
Nature of problem:
The WATERWAVES program suite performs complex scattering calculations for calculating the nuclear dynamics subsequent to excitation by, for example, electron or photon impact and leading to dissociative attachment or vibrational excitation. This program treats in a fully multidimensional way the nuclear motion based on the use of complex potential surfaces of three-atom systems. Complex potential energy surfaces have to be provided from fixed-nuclei calculations.
By propagating a wave packet in a complex, full-dimensional potential for non-rotating (J=0) but vibrating triatomic molecules, expectation values of geometric quantities can be calculated, which are useful for following the wave packet motion. The programs use a local complex potential approximation (LCP) for the Hamiltonian and Jacobi coordinates. Potential energy and decay probability surfaces must be provided. To solve this problem the programs use a different representation for each term. To avoid artificial reflection at the boundaries of the grid a complex absorbing potential is included for calculating continuum quantities. Asymptotic analysis is performed to obtain scattering observables such as cross sections and other dynamical properties.
The distribution contains, the program asymptot.f for analysing results and test data and shell scripts to make a movie of the results.
case dependent: test run requires about 200 minutes on a 3.00 GHz Intel Pentium 4 machine provided with 2060044 kB of memory.
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