Cross-sections of charge and electronic states change of particles at ion-ion and ion-molecule collisions

The interactions of protons and alpha-particles with hydrocarbons are investigated. A quantum-mechanical computation of the electronic structure of all hydrocarbons from methane to butane and its fragment ions was performed in the Hartree-Fock RHF/UHF approximation using a GAMESS program (General Atomic Molecular Electron Structure System). The correlation energy was taken into account within the framework of MP2 perturbation theory. The structural parameters of the hydrocarbon molecules and their charged and neutral fragments were calculated in two cases: in the geometry of the parent molecule or of the relaxation states. The difference of the full energy of the same fragments in and out of brackets gives us the vibration excitation energies of the fragments at the moment of creation. Additional Mulliken effective charges (in electron charge units) of atoms in the fragments have been calculated. The calculations show that removing one electron from the ethane molecule without electronic excitation produced a single charged molecular ion in vibration state with binding energy of hydrogen atoms, some decimal eV. As results we obtain C2H6+ and C2H5+. Additional fragmentation of hydrocarbon needs electronic excitation of produced single charged ions. Cross sections for electron capture and excitation processes in collisions between the hydrogen-like He+, B4+ and O7+ ions have been evaluated. The purpose of the theory within this project during the period under review was to get for the first time new data on Single-Electron Capture (SEC) and Excitation Processes (EP) in collisions of He+(1s) ions with hydrogen-like impurity ions B4+(1s) and O7+(1s) in the energy range for He+ ions from 0.2 MeV to 3.0 MeV. The calculations were carried out by using the method of close-coupling equations with basis sets of eleven and ten quasimolecular two-electron states for reactions (1, 2) and (3, 4), respectively (entrance channel, seven charge transfer channels, three or two single excitation channels). The partial and total cross sections of SEC into singlet and triplet 1snl states of B3+ and O6+ ions for n = 2 - 5 were calculated. There is only a slight difference between the SEC cross sections into singlet and triplet states of B3+, O6+ ions. The results for electron excitation 1s → 2p0,±1, 3d0 of He+ ions are given. The dominant contribution to the excitation cross section of He+(1s) ion was found to be 1s → 2p±1, 3d0 excitations in He+(1s) + B4+(1s) collisions and 1s → 2p0 excitation in He+(1s) + O7+(1s) collisions at the energy E > 1 MeV. The results for electron excitation 1s → 2p0,±1, 3d0 of He+ ions are given. The dominant contribution to the excitation cross section of He+(1s) ion was found to be 1s → 2p±1, 3d0 excitations in He+(1s) + B4+(1s) collisions and 1s → 2p0 excitation in He+(1s) + O7+(1s) collisions at the energy E > 1 MeV