ASPIN: An all spin scattering code for atom-molecule rovibrationally inelastic cross sections

摘要: Abstract We present in this work a new computational code for the quantum calculation of integral cross sections atom–molecule (linear) scattering processes. The atom is taken to be structureless while molecule can its singlet, doublet, or triplet spin states and treated as either rigid rotor rovibrational target. All relevant state-to-state sections, their sums over final states, calculated with code, which we also describe detail various component routines. Program summary title: ASPIN Catalogue identifier: AEBO_v1_0 URL: http://cpc.cs.qub.ac.uk/summaries/AEBO_v1_0.html obtainable from: CPC Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. lines distributed program, including test data, etc.: 99 596 bytes 1 267 615 Distribution format: tar.gz Programming language: Fortran/MPI Computer: AMD OPTERON COMPUTING SYSTEMS, model TYAN GX28 (B2882) Operating system: SuSE LINUX Professional 9 RAM: 128 GB Classification: 2.6 External routines: LAPACK/BLAS Nature problem: Scattering diatomic Σ 1 , 2 3 an S state. Partial sections. Solution method: coupled channel equations that process are solved through propagation reactance K matrix employing modification Variable Phase Method [1–3]. Restrictions: Depending on vib-rotational base used problem may not fit into available RAM memory because all runtime quantities stored instead disk. Additional comments: Both serial parallel implementations program provided. Librarian was able successfully run version. Running time: For simple converged calculations usual running time order few minutes computer mentioned above, being shorter singlet longer triplet. References: [1] F. Calogero, Approach Potential Scattering, New York, 1967. [2] A. Degasperis, Il Nuovo Cimento 34 (1964) 1667. [3] C. Zemach, 33 939.