The First Principle Of The Average Charge Distribution Of Au Plasma And Dto Potential Energy Function And Molecular Reaction Dynamics

There are two parts in this theme. Part one includes the studies of the charge state distribution, average charge and the quantitative influence on average charge by electron temperature and electron density of Au plasma from the first-principles theory. Part two is about the researches of the analytic potential function and molecular reaction dynamic processes of DTO.1. The first-principles theory for the charge state distribution of Au plasmaThe results of inertia confinement fusion (ICF) experiment indicate that the spectra of laser Au plasma are mostly the transitions of 3d-4p, 3d-4f, 3d-5p, 3p-4s, 3p-4d and 3p-5d of Au48+-Au52+. Using the extended relativistic multi-configuration Dirac-Fock theory and the General-Purpose Relativistic Atomic Structure Program 2(GRASP2) with quantum electrodynamical effect (QED) and Breit correction, we calculate the energy level structures, wavelengths, probabilities, oscillator strengths, level lifetimes, level widths and average ionic lifetimes of Au48+~Au52+ taking the transitions mentioned above into consideration. The wavelengths obtained are in good agreement with the experimental data available. The relationship between the level lifetimes and the level widths satisfies the Heisenberg uncertainty principle. The average ionic lifetime is about 10-2 ps.The first-order ionization rate constants of Au48+~Au51+ are obtained from their average ionic lifetimes. Based on energy level structures and degeneracy, the partition function, equilibrium constant and second-order recombination rate constants of Au48+-Au52+ at different temperature are derived by statistical thermodynamics. The ionization-recombination equilibrium constants increase with temperature.The present work proposes ionization dynamics and kinetics of ionization-recombination to derive the ionic charge state distribution of Au plasma. Based on level lifetimes and ionic average lifetimes of ions and ionization-recombination equilibrium constants, from the solution of differential equations for consecutive-irreversible ionization reactions and consecutive-reversible ionization-recombination reactions, it will be able to derive out the ionic charge state distribution and its average charge at certain time and different temperature. We do not only give the average charge, but also derive the quantitative influence on average charge byelectron temperature and electron density. The equilibrium distribution of Au48+to Au52+ in Au plasma is obtained from the theory of simultaneous reactions. The calculational conditions of Au plasma are chose as electron temperature re=400-2000eV, electron density De=1018-10 ~26cm-3 and pressure of system P=106-107atm of ICF experimentThe equilibrium distributions of Au48+, Au49+, Au50+, Au51+ and Au52+ in Au plasma decrease in turn. The ionization is the main process in high temperature and low density plasma and in low temperature and high density plasma, the recombination process can not be neglected. At certain time, the maximum of distribution is between Au49+ and Au50+ and its average charge is about 48.7-50.2, which is in good agreement with the experimental result of Livennore Laboratory 49.3 0.5 and 50.5. At a given electron density, the percentage of low charge ion will decrease with Te, and that of high charge ion will increase with Tg. At a given electron temperature, the higher the electron density, the higher the collision probability, which will promote the recombination process. Therefore, the high charge ion will decrease with De, and low charge ion will increase with De. However, the variation of distribution of Au ions is insignificant in case of low De.2. The potential function and molecular reaction dynamics of DTOThe analytic potential energy function for the ground state of DTO has been calculated by the density functional Becke 3P86 method using the Gaussian98W program. The atomic and molecular reaction dynamic processes for the reaction systems of D+OT, T+OD and O+DT have been studied based on the present potential energy function.The reasonable dissociation limits...