Structure Of Boron Micro-clusters And Their Ions, The Potential Energy Function And The Hydrogen Isotope Gas Equation Of State

Using the general principle of Atomic and Molecular Reaction States(AMRS), quantum mechanics ab initio method and Many-body Expansion Method(MEM) of analytic potential energy function, we study the electronic states, dissociation limits, analytic potential energy function and relationship between structure and capability of B2,B2+,B2++ ,B3,B3+and B3++ molecules. Study of the symmetry and stability of B4+ based on ab initio method and group theory is also presented in this paper. The basis and some excited electronic states of B2-4 molecules and their cations are obtained by employing ab initio calculation and electronic configuration method: B2(X 3 Σg?), B 2+ (X2Σ+g),B +2 (2Πu), B 2+ (2Σ?u), B 2+ +(X1Σg+), B 2+ +(3Πg),B 3 (X2A1′),B 3 (2Πu),B +3 (X3A′2′),B +3 (1A1′),B +3 (3Σg+),B 3+ (1Σg?),B 3+ +(X2Σu?),B 3+ +(2A′2′), B 4+ (D2h,2Ag)(containing diamond and rectangle), B +4 (D4h,2A1g),B 4+ (C3v,2A1), B 4+ (D2v,2A1)( containing plane and solid geometry configuration),B +4 (D∞h,?),B 4+ (Td,?). We also determine basis electronic states of these molecules, discuss why the dispute about what is the basis electronic states of B +2 exists in the previous literatures, and for the first time give the basis electronic states of B +3, B 3++,i.e. B 3+ (X3A′2′) and B 3+ +(X2Σu?). Induce the dissociation limits of B2(X 3 Σ?g),B +2 (X2Σ+g),B 2+ (2Πu),B 2+ (2Σ?u),B +2 +(X1Σ+g), B 2+ +(3Πg) by using AMRS, ulteriorly, obtain their potential curves by ab initio method, and induce their analytic potential energy function in virtue of MS and ZW function. The calculation spectroscopic data are good agreement with experimental data. The fitting curves are coincide with that by ab initio calculation. Calculate the force constants and dissociation energy of B3 , B 3+ and B 3++ by ab initio method. First time apply MEM to the system of molecular cation with +2, and induce their their analytic potential energy function, plot their potential energy surface. Discuss the form and dissociation of these molecules, give some information about preparation and application. We can conclude that the B 3++'s equilibrium geometry configuration is B+(1Sg)?B+(3Pu)?B(2Pu) from analyzing the relationship between the structure and the potential energy surface. Explain physics significance of some maximum points on the surface, and point out materials containing B 3++ may become a kind of more effective materials than boron-rich materials. Systematically study the symmetry and stability of B +4 by employing ab initio method and group theory.。Using resolution and direct product of group, induce the electronic possible states behind geometry distortion resulting from Jahn-Teller effect. Obtain three stable distortion configurations which is agreement with the results of group theory from Td of B +4 by ab initio calculation, which shows that there are obvious Jahn-Teller effect on the Td configuration of B +4, and the solid C2v and C3v configuration are found first time. We can say behind analyzing the results of D4h configuration from ab initio calculation and group theory: D4h configuration of B +4 can exist stably, and there are no obvious Jahn-Teller effect in this configuration. In the second part of this paper, we calculate the state equation data of gas H2, D2, T2 by employing molecular dynamics and molecular interaction potential among H2 and its isotopes, and perform same study by thermodynamics method. The calculation results of H2, D2 are good agreement with experimental data . There are no experimental data of T2 available to be used to compare with the calculation results, however the calculation results from molecular dynamics and thermodynamics method are coincident. We conclude gas isotopes have a same state equation for the view of molecular dynamics and molecular interaction. By analyzing the results, we can find: for these most light gases, the classic effect is principal, and the mass isotope effect is obvious. By the way, we have not find literature about discussing isotope effect using molecular dynamics. For the first time ,we obtain the BWR state equation of high density gas H2, D2, T2 by thermodynamics method, which can be use for the range 40.00-700.00K and 0.1-250.00atm, and the respective equations near critical state. The calculation results of these equations are good agreement with the experimental data exist. These equations not only can calculate correct data in the range of join fitting data, but also induce credible results out of the range.