With accurate interaction potential surface, Be-CO Hamiltonian equation is solved by numerical methods. Cold collision dynamics for Be atom and CO molecule is investigated by quantum scattering calculations. Influence of applying electric field on elastic and inelastic collisional cross-sections of low-field-seeking state at cold and ultracold temperatures are explored. It provides theoretical support for experimental sample molecules.

Two-dimensional potential energy surface (PES) of Be-CO complex was calculated with single and double excitation coupled-cluster theory with noniterative treatment of triple excitations[CCSD(T)], and in combination with large basis sets. The mixed basis sets, namely augmented correlation-consistent aug-cc-pVQZ for C and O atoms, aug-cc-pCVQZ for Be atom, and an additional (3s3p2d2f1g) set of midbond functions were used. A single global minimum with a depth of -69.21 cm^-1 located at R_e=8.29a₀, θ_e=115.42° is found. And the PES exhibits weak anisotropy. Rovibrational energy level structure of Be-CO complex is investigated. Spectroscopic parameters of the complex are calculated.

To study system-generated electromagnetic pulse(SGEMP) produced by complex model, a 3D particle in cell (PIC) code is exploited. A function module is appended to characterize cosine angular distribution and exponential energy spectra of photoelectron. For validation, external SGEMP effects induced by photoelectrons emitted from cylinder top surface is simulated and are compared with those by 2D code from literature. Subsequently, external SGEMP effects induced by photoelectrons emitted from half-side surface of a cylinder are studied. It shows that intense of electric field could get 56 kV·m^-1 and magnetic field is 3.0×10^-6T as emitting current is 3.3 A.