Halogenomethanes molecules fragmentation at interaction with ions

The mechanism of fragmentation of isolated molecules of carbon tetrachloride CCl4 and the simplest chlorofluorocarbons CFC-12 (CCl$_2$F$_2$), CFC-13 (CClF$_3$) at the single electron capture by H$^+$, He$^{2+}$ and Ar$^{6+}$ ions keV energy has been studied. It is shown that the main process during the ionization of the molecules under study is the process of elimination of atomic chlorine. The formation of an undissociated molecular ion M$^+$ is observed only for CF$_3$Cl and CCl$_2$F$_2$ molecules, for which the process of elimination of atomic fluorine is significantly less probable than chlorine. The parameters of molecules and singly charged halogenomethane ions were calculated using the multiconfiguration method of self-consistent field in total active space (CASSCF). For the experimentally observed main channels of fragmentation of these ions, reaction paths are considered within the framework of the CASSCF method.