Theoretical Model Studies Of Charge Transfer And Electron Loss Process In The Heavy Particle Collision Based On The Time-dependent Density Functional Theory

The study of heavy particle collision processes has extensive application prospects in manypractical matters, such as the astrophysics, the controlled nuclear fusion, and the plasmaphysics. And collisions of ions with atoms/molecules are a very important research field inatom molecule physics and a many-body coupling complex dynamic process, whichincludes rich reaction channels and complex physical mechanism. In these collisionreaction channels, the study of charge transfer and electron loss processes includingmany-electron correlation is an improtant frontier. How to accurately calculate reactioncross section is a big challenge for theoretical study.A semi-classical heavy particle collision model has been developed innovatively basedon the time-dependent density functional theory (TDDFT). The electron dynamics isdescribed by TDDFT, and the independent particle wavefunctions are expanded on the realspace uniform grid. The classical Newton’s equation is used to describe the motion of ions,and its trajectory is curved with no restriction. The interaction of ions and electrons isdescribed by pseudopotential. The Enrenfest method is used to describe thequantum-classics feedback effect. The enforced timereversal symmetry algorithm is used topropagete the Kohn-Sham functions. The absorbing boundary condition is used to absorbethe ionized electrons from the collision rection region. The proposed “coordinate spacetranslation” technique well solved configuration problem of incident ions and targetatoms/molecules at the end of the charge transfer at the end of the collision. The staticprobabilities of charge transfer and electron loss are extracted by means of single particlewave functions. The collision model of TDDFT is used to study charge transfer andelectron loss cross sections of the collisions of proton and alpha ion with gasatoms/molecules at high energy region. The main works include several aspects asfollowing:1. The cross sections of charge transfer and electron loss in the collisions of protonwith oxygen, neon and argon atom are studied using the collision model of TDDFT. Thedensity propagation in collision processes under different impact parameters are compared. The firstly calculated double charge transfer cross sections are bigger than existingexperimental data by orders of magnitude difference, and its reasons have been explained.2. The cross sections of single-, double-charge transfer and multi-electron loss andtheir totle cross sections in the collisions of alpha ion with neon and argon atom are studiedusing the collision model of TDDFT. Compared with other theoretical data, the presenttheoretical data are good agreement with the exprimental data over a wide range of impactenergy. But the cross sections of electron loss more than two are disagreement with existingexperimental data by orders of magnitude difference, and its reasons have been explained.3. The total cross sections of charge transfer and electron loss in the collisions ofproton with water molecule are studied using the collision model of TDDFT. Comparedwith other theoretical data, the present results are good agreement with the exprimental datain the range of wide energy range. In addition, the collision processes at different geometryconformation of water molecule are compared, and the propagation of electron density andions in the process of dissociation are shown.In addition, the photoabsorption cross sections of sodium four cluster (Na4) and aseries of lithium clusters (Lin, n=2-11,20) are also calculated based on TDDFT. The reasonof divergency in the exprimental photoabsotption spectra for Na4cluster is explained. Therelation of geometry configuration and photoabsorption cross sections of lithium clusters isclarified by quantum size effect. At the end, the processes of resonant and nonresonantionization induced by polarized laser are studied.