Theoretical Studies On Low-energy Electron Scattering Of Cyanamide Molecules

Electron-molecule collisions are of fundamental importance in atom and molecule physics,they are widely used in plasmas physics,bio-physics,astrophysics and atmospheric physics.The investigation about the physical theory obtained in the process of electron-molecule collisions is significative.In the recent study,low-energy electrons can induce strand breaks in DNA has been observed in electron collisions with bio-molecules.Despite a growing demand for electron-assisted data?cross sections,transport coefficients?,due to the difficulty in accurate representation of the target wave function and polarization between scattering electron and target,the accurate simulation of electron-molecule scattering at low energies still remains a computational challenge.In our paper,we took R-matrix method and single-center-expansion method to deal with the low-energy electron collisions with bio-molecules NH₂CN.As follow:In the Chapter One,we summarized the experimental and theoretical background of electron-molecule collisions,and introduced R-matrix method and single-center-expansion method.In the Chapter Two,we introduced the theoretical basis of UK R-matrix codes,including inner and outer regions,selection of scattering models,also introduced the formation of resonances in scattering process.Then we mainly introduced our study of low-energy electron collisions with Cyanamide,Through calculation,we obtained the elastic,differential,momentum-transfer and excited cross sections in the energy range of 0-10 eV,and found that ?* resonance can induce strand breaks in C-N.In the Chapter Three,we introduced the single-center-expansion method which based on SCElib program and VOLSCAT interface program,talked about its background,theoretical basis,program codes and selectable density functional.In the elastic cross section we computed with this method,we found a shape resonance accordant with the result in R-matrix method,apart from the position of the resonance,it may due to the density functional can not totally describe the polarization.In our further study,we are going to improve the polarization description,devote to the low-energy electron collisions with macro-molecules.