ISICS2008: An expanded version of ISICS for calculating K-, L-, and M-shell cross sections from PWBA and ECPSSR theory

Abstract

New version program summary Program title: ISICS2008 Catalogue identifier: ADDS_v4_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADDS_v4_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5420 No. of bytes in distributed program, including test data, etc.: 107 669 Distribution format: tar.gz Programming language: C Computer: 80 486 or higher level PCs Operating system: Windows XP and all earlier operating systems Classification: 16.7 Catalogue identifier of previous version: ADDS_v3_0 Journal reference of previous version: Comput. Phys. Comm. 179 (2008) 616 Does the new version supersede the previous version?: Yes Nature of problem: Ionization and X-ray production cross section calculations for ion–atom collisions. Solution method: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits. Reasons for new version: Addition of relativistic treatment of both projectile and K-shell electrons. Summary of revisions: A new addition to ISICS is the option (R) to calculate ECPSSR cross sections that account for the relativistic treatment of both projectile and K-shell electron, as proposed recently by Lapicki [1], accordingly as σ K RECPSSR = C K ⋅ ( 1 + 0.07 ( θ K ς K ) 8 ( m K R υ 1 R Z z K ) 2 ) ⋅ σ PWBA ( ( m K R υ 1 R ) / Z z K , ς K θ K ) , where υ 1 R is the relativistic projectile velocity. The option can also be invoked in calculating ECPSShsR, where hsR stands for the Hartree–Slater description of the K-shell electron, which was already incorporated into ISICS2006 [2,3], and is now expressed in this option as, σ K RECPSShsR = C K ⋅ hsR ( ( 2 υ 1 R ) / ( Z z K ς K θ K ) , Z z / 137 ) ⋅ ( 1 + 0.07 ( θ K ς K ) 8 ( υ 1 R / Z z K ) 2 ) ⋅ σ PWBA ( υ 1 R / Z z K , ς K θ K ) using the function hsR that is already incorporated into ISICS2006. It should be noted that these expressions are corrected versions [4] from the ones published in Ref. [1]. In this new version, ISICS2008, the option line in the main menu that read “Use Relativistic Proj. velocity” has been replaced by “R option for K-shell … Uses Rel. Proj. vel.”. As before, various combinations of options can be utilized and each is denoted in the output. Restrictions: The consumed CPU time increases with the atomic shell ( K , L , M ) , but execution is still very fast. Additional comments: A revised User Manual is included in the distribution file. Running time: This depends on which shell and the number of different energies to be used in the calculation. The running time is not significantly changed from the previous version. As before, to calculate K-shell cross sections for protons striking carbon for 19 different proton energies it took less than 10 s; to calculate M-shell cross sections for protons on gold for 21 proton energies it took 4.2 min.