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Calculation of wave-functions and collision matrix elements for one-electron diatomic molecules
C-456 Computer Physics Communications 14 (I 978) 121 - 132 © North-Holland Publishing Company
CALCULATION OF WAVE-FUNCTIONS AND COLLISION MATRIX ELEMENTS FOR ONE-ELECTRON DIATOMIC MOLECULES A. S A L I N Laboratoire d'Astrophysique *, Universit~ de Bordeaux 1, 33405 Talence, France Received 10 October 1977
PROGRAM S U M M A R Y
Title o f program: GRAVE
equations. The method used is that of Martin and Wilkinson [1].
Catalogue number: ACXX Computer: IRIS 80;Installation: Centre de Calcul Interuniversitaixe, Bordeaux, France Operating system: SIRIS 8 Programming language used: FORTRAN High speed storage required: 12 K words No. o f bits in a word: 32 Overlay structure: optionally overlaid
Restrictions on the complexity o f the problem The eigen-encrgies should be obtained beforehand (a very efficient program is available [2]). Bound states only. References [1] R.S. Martin and J.H. Wilkinson, Contribution I/6 in: Handbook for Automatic Computation, vol. It, J.H. Wilkinson and C. Reinsch eds. (Springer-Verlag, Berlin, 1971). [2] J.D. Power, QCPE Program 233, Quantum Chemistry Program Exchange, Chemistry Department, Indiana University, U.S.A.
No. of magnetic tapes required: none Other peripherals used: card reader, line printer and preferably magnetic disks. No. o f cards in combined program and test deck: 692 Keywords: Atomic physics, collision, diatomic, molecule, one-electron, ion-atom, wave function, bound state Nature o f the physical problem Determination of the wave-functions for one-electron diatomic molecules by semi-analytic expansions. Results may be used by the program MED~C to calculate collision matrix elements.
PROGRAM SUMMARY
Title of program: MEDIC Catalogue number: ACXY Computer: IRIS 80; Installation: Centre de Calcul Interuniversitaire, Bordeaux, France Operating system: SIRIS 8
Method o f solution The problem is reduced to the solution of a system of linear
Programming language used: FORTRAN
* Equipe de Recherche du CNRS N° 137.
High speed storage required: 14 K words No. o f bits in a word: 32
C-457 122
A. Salin / Wave functions and collision matrix elements for one-electron diatomic molecules
Overlay structure: Optionally overlaid No. o f magnetic tapes required: none Other peripherals used: card reader, line printer and preferably magnetic disks.
No o f cards in combined program and test deck: 1120 CPC Library programs used: Cat. no. : ACXX; Title: GRAVE; Ref. in CPC: this paper. Keywords: atomic physics, collision, ion-atom, diatomic, one-electron, molecule, collision matrix element, bound state
Nature of the physical problem: Determination of the norm of the wave-functions and of radial and rotational coupling matrix elements between the states of one electron diatomic molecules. The wave-functions are given by the program GRAVE.
Method of solution The integrations are carried out either analytically or by Gauss-Laguerre quadratures.
Restriction on the complexity of the problem Bound states only.
CALCULATION OF WAVE-FUNCTIONS AND COLLISION MATRIX ELEMENTS FOR ONE-ELECTRON DIATOMIC MOLECULES A. S A L I N Laboratoire d'Astrophysique *, Universit~ de Bordeaux 1, 33405 Talence, France Received 10 October 1977
PROGRAM S U M M A R Y
Title o f program: GRAVE
equations. The method used is that of Martin and Wilkinson [1].
Catalogue number: ACXX Computer: IRIS 80;Installation: Centre de Calcul Interuniversitaixe, Bordeaux, France Operating system: SIRIS 8 Programming language used: FORTRAN High speed storage required: 12 K words No. o f bits in a word: 32 Overlay structure: optionally overlaid
Restrictions on the complexity o f the problem The eigen-encrgies should be obtained beforehand (a very efficient program is available [2]). Bound states only. References [1] R.S. Martin and J.H. Wilkinson, Contribution I/6 in: Handbook for Automatic Computation, vol. It, J.H. Wilkinson and C. Reinsch eds. (Springer-Verlag, Berlin, 1971). [2] J.D. Power, QCPE Program 233, Quantum Chemistry Program Exchange, Chemistry Department, Indiana University, U.S.A.
No. of magnetic tapes required: none Other peripherals used: card reader, line printer and preferably magnetic disks. No. o f cards in combined program and test deck: 692 Keywords: Atomic physics, collision, diatomic, molecule, one-electron, ion-atom, wave function, bound state Nature o f the physical problem Determination of the wave-functions for one-electron diatomic molecules by semi-analytic expansions. Results may be used by the program MED~C to calculate collision matrix elements.
PROGRAM SUMMARY
Title of program: MEDIC Catalogue number: ACXY Computer: IRIS 80; Installation: Centre de Calcul Interuniversitaire, Bordeaux, France Operating system: SIRIS 8
Method o f solution The problem is reduced to the solution of a system of linear
Programming language used: FORTRAN
* Equipe de Recherche du CNRS N° 137.
High speed storage required: 14 K words No. o f bits in a word: 32
C-457 122
A. Salin / Wave functions and collision matrix elements for one-electron diatomic molecules
Overlay structure: Optionally overlaid No. o f magnetic tapes required: none Other peripherals used: card reader, line printer and preferably magnetic disks.
No o f cards in combined program and test deck: 1120 CPC Library programs used: Cat. no. : ACXX; Title: GRAVE; Ref. in CPC: this paper. Keywords: atomic physics, collision, ion-atom, diatomic, one-electron, molecule, collision matrix element, bound state
Nature of the physical problem: Determination of the norm of the wave-functions and of radial and rotational coupling matrix elements between the states of one electron diatomic molecules. The wave-functions are given by the program GRAVE.
Method of solution The integrations are carried out either analytically or by Gauss-Laguerre quadratures.
Restriction on the complexity of the problem Bound states only.