ARSENY: A program for computing inelastic transitions via hidden crossings in one-electron atomic ion–ion collisions with classical description of nuclear motion

Abstract

The ARSENY program is intended to compute cross-sections of inelastic transitions via hidden crossings upon slow one-electron atomic ion–ion collisions using the approximation of classical description of nuclear motion in the collision energy region E<20 KeV/nucleon. Particular attention is paid to the calculation of the analytical properties of adiabatic potential energy curves of the two-center Coulomb problem for complex values of the internuclear distance. Complex branch points and hidden crossings are calculated and their significance for the dynamics of one-electron collisional systems is revealed. Benchmark calculations of cross sections for charge exchange, excitation, and ionization in slow He2++H(1s) collisions are presented and compared with experimental data. Program summaryProgram Title: ARSENYCPC Library link to program files:https://doi.org/10.17632/n43srxwdnm.1Licensing provisions: CC By 4.0Programming language: FORTRAN 90/95. Compilers: Intel(R) Visual Fortran Compiler 19.0.4.245 [IA-32]Nature of problem: The processes of charge exchange, excitation, and ionization in one-electron atomic ion–ion collisions in a low-temperature plasma are actively studied in astrophysics and tokamak Charge-eXchange Recombination Spectroscopy (CXRS) Edge diagnostics in ITER [1–7]. Numerical calculations of cross sections for charge exchange, excitation, and ionization for slow one-electron atomic ion–ion collisions within the approximation of classical description of nuclear motion have been conventionally implemented, in particular, by the electron-nuclear dynamics approach [8] and the close-coupled channel method using basis functions of the two-center Coulomb problem (see, e.g., [9–13]). However, with real-valued internuclear distance these approaches did not allow for the dynamical structure of discrete-discrete and discrete-continuous transitions in the two-center Coulomb problem. This disadvantage manifests itself in the disagreement between the theoretical and experimental cross-sections at small velocity of ions [13–15]. In a number of papers [1,14,16–20] the dynamical structure of the transitions is considered in terms of hidden crossing of potential curves, when using the analytic continuation to a complex plane of the internuclear distance. This approach is implemented in the ARSENY program aimed at computing cross sections of inelastic discrete-discrete and discrete-continuous transitions via hidden crossings for slow one-electron atomic ion–ion collisions within the approximation of classical description of nuclear motion announced in [1]. Benchmark calculations of cross sections for charge exchange, excitation, and ionization in slow He2++H(1s) collisions are presented and compared with experimental data.Solution method: The potential energy curves E=E(R) and the separation constant λ=λ(R) depending on the real-valued and complex-valued parameter R of the two-center Coulomb problem are calculated from the minimization condition for a quadratic functional corresponding to a pair of nonlinear equations with respect to a pair of unknowns E(R) and λ(R) by iterating three-term recurrent relations [21,22] using a mean least square method [23]. These equations are obtained from the known recurrent relations for the expansion coefficients of quasiradial and quasiangular spheroidal Coulomb functions. The series of branching points Rc sought for in the complex plane of internuclear distance R and the hidden crossings of complex potential energy curves E(R) are calculated by an iterative method using the known analytical behavior in the form of a square root of difference E(R)−E(Rc) in the vicinity of the unknown branch points Rc. Calculations of cross-sections of inelastic transitions via hidden crossings for the slow one-electron atomic ion–ion collisions within the approximation of classical description of nuclear motion are carried out by integration over the impact parameter of the nonadiabatic transition probability expressed in terms of the Stückelberg parameter determined integral of difference of imaginary parts of each pair of complex potential energy curves E(R) by a contour around the branching point Rc [18,19].Additional comments including restrictions and unusual features: In calculations of cross sections and required branch points, about 220 adiabatic states of the lower part of the discrete spectrum of the two-center problem are used.