Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aaia_v1_0.gz(48 Kbytes)|
|Manuscript Title: A computer program for the calculation of electron scattering and photoionization cross sections of atomic systems with configuration (np)q. See erratum Comp. Phys. Commun. 1(1970)470.|
|Authors: M.J. Conneely, L. Lipsky, K. Smith, P.G. Burke, R.J.W. Henry|
|Program title: ATOMNP|
|Catalogue identifier: AAIA_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 1(1970)306|
|Programming language: Fortran.|
|Computer: IBM 360/65.|
|Operating system: OS 360.|
|Program overlaid: yes|
|RAM: 31K words|
|Word size: 64|
|Peripherals: magnetic tape.|
|Keywords: Atomic physics, Scattering, Close-coupling, Photoionization, Cross-section, Electron atom, Coupled Differential equation, Numerov, Fractional Parentage coefficient, Clebsch-gordan Coefficient, Racah coefficient, Transition, Continuum Hartree-fock.|
Nature of problem:
This program allows one to study the scattering of an electron by an atom or ion with configuration (np)**q, where n=2 or 3, and q can take all values between 0 and 6, under the assumption that all the ground state trms are "closely coupled", but no excited terms contribute.
To obtain sufficient accuracy for numerical stability double precision is required on the IBM 360 series. This has not been necessary when using machines with 36 bit words.
The time required depends on N, the number of equations, and on NE, the number of exchange terms. For electron-carbon scattering with N=2, NE= 7 (L=0, S=1/2, Phi=even), the time required on the IBM 360/65 is 0.96 minutes. For the case L=2, S=1/2, Phi=even, we have N=5, NE=19 and the time required is 5.05 minutes.
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