The Theoretical Investigation Of H⁺ +CO Collisions

Ion-molecular collision has the important research significances in astrophysics,plasma,materials,medicine and other fields.The collision interaction process includes electron capture,loss,ionization,dissociation,excitation and other reaction channels.Ion-molecular collision is a complex dynamic process involving multi-body interaction,multi-electron correlation and multi-channel coupling,which has important theoretical significances.It is one of the most important research directions in the field of atomic and molecular physics.With the increase of the number of electrons and atoms in the collision system,most classical theories using the independent particle approximation are no longer applicable,and theorists can only seek the semi-classical or the full quantum theoretical methods.In this thesis,the collision process of protons and carbon monoxide molecules is studied using the collision theoretical model based on the time-dependent density functional theory(TDDFT).This theoretical model has the following advantages: widely applicable collision energy range,suitable for multi-electron collision system,suitable for multiple collision reaction channels;effective balance of calculation cost and accuracy.In this model,the electron dynamics is described by the time-dependent density functional theory.The ionic cores are described by the classical mechanics.The interaction between electron and ionic cores is described by the pseudopotentials approximately.The Kohn-Sham orbitals are expanded using the real-space numerical grid method.The coordinate space translation technique(CST)is introduced to translate the object of interest(incident ion or target molecule)according to the reaction channel,and then the probability of the reaction channel is calculated through the electron density around it.In this thesis,the electron capture,electron loss,electron ionization probabilities and the cross sections of proton and carbon monoxide collisions in the energy range of 1-1000 ke V have been simulated using this theoretical model.The changes of ionic core positions,total charge and total energy with time during collision are analyzed,and the influence of molecular orientation on the probability of each reaction channel is discussed.The calculated results show that the cross sections of electron capture,loss and ionization are in excellent agreement with the theoretical and experimental data.The theoretical calculation data in this thesis can provide the high precision cross sections of collision reactions in a wide energy range for the related research fields.