Hamiltonian Matrices Of 3d~2 Ions Based On The Molecular-orbital Theory And Their Application In Semimagnetic Semiconductor ZnS

This article uses strong field image to process triangle symmetrical crystal field d², d⁸ the electronic configuration the full energy Hamilton matrix element, and has considered the covalence effects. It adopts the molecular orbit methods, including spinning, the crystal field, spin-orbit Hamiltonian matrix which includes three kinds of interactions. Using the MATLAB programming language calculates matrix and V3+ in the ZnS crystal's absorption spectrum.Although there was a lot of work on the theoretical calculation of the d², d⁸ electronic configuration's absorption spectrum, most of the existing work is based on the cubic symmetry which is derived under the primary function and on this basis to consider the energy level computation. They transformed the non - crystal field Hamiltonian matrix to diagonalization to seek entry-level spectrum and the spectral term wave functions, and then used the crystal field position as a perturbation for each of the various spectra item of spot group's indivisible expression of the decomposition. At last, they calculated crystal field to obtain the energy-level Hamiltonian energy, namely the use of weak-field image processing. The used model mostly is the point charge dipole model. This model takes the ligand-ion as classical electric charge processing.In order to carry on the inspection to the ligand ion spin-orbit coupling function, we are dealing with the role of spin-orbit coupling, giving up the point charge - dipole model and using another set of methods. The crystal in complex ion's outer layer fills with shell electrons, and has not changed into quantum mechanics system processing. The electronic cloud and the central metallic ion's electronic cloud must have overlapping, i.e., the ligand track must participate in the ligand bonding. Take the ligand ion as quantum system, that is, using the molecular orbit calculates the axle coincidence function. When calculating the energy level, we use the strong field image processing.Recently, Fu Professor of Xie Lin-Hua In Sichuan Normal University using a point charge - dipole model of the ion family of local Td symmetry with crystal field parameters of the relationship, and semi-self-consistent field d orbital and the complete diagonalization method of interpretation from the local structure the V³⁺:ZnS . there are four parameters B,C (Racah), Dq(CF)andξ_d (SO )used to fit the optical spectra data generally. In this thesis, using a molecular-orbital approach, the Racah parameters are changed into A1,A2,A3,B1,B2,B3,B4,C1,C2, and C3,the crystal-field parameter is changed into Dq1 and Dq2 and the spin-orbit coupling parameter is changed intoζ₁ andζ₂.In this paper, triangular symmetry is derived under the d², d⁸ electronic configuration of the strong field Hamiltonian matrix, and then to the cubic field of its degradation, calculating V3 + in the ZnS crystal absorption spectrum. We have discussed the different covalence factors which bring the various influences to the crystal field, electrostatic interactions and spin - orbit (SO) coupling matrix element. Here are the following effects: First, it proves to be accurate about the formula of complete energy Hamilton matrix. Second, learn the general ideas and basic methods on how to utilize the Hamiltonian matrix formula to deal with specific substances. Finally, it indicates that the theory that using the parametrization d-orbital in molecular orbit's computation to obtain results proposed by Zhao Minguang and others is similar to the theory which uses the self-consistent field wave function for the results.