1. In this project, the calculated formulas and programs of the spin-Hamiltonian parameters (g and A factors, zero-field splitting) for transition metal ions in crystals (i. e., 3d2 and 3d7 ions in a tetrahedral site with cubic, trigonal or tetragonal symmetry, and 3d3 and 3d8 ions in a cubic octahedral site) are established from a two-mechanism model, in which not only the contribution due to the crystal-field mechanism, but also the contribution due to the charge-transfer mechanism (which is neglected in the previous papers) are included. From there formulas, the observed spin-Hamiltonian parameters in functional materials and compound semiconductors are calculated. It is found that the relative importance of charge-transfer mechanism increases with the increasing atomic number of ligand (e. g., for Co2 in GaP, InP and GaAs) or with the increasing valence state of 3dn ion (e. g., for Cr4, Mn5 and Fe63d2 ion series in oxygen tetrahedra). So, in these cases, the contributions of charge-transfer mechanism to spin-Hamiltonian parameters can not be neglected and the two-mechanism model should be used.
有鉴于此，本项目对固体中基态为轨道单态的过渡金属离子（具体为3d2和3d7离子在立方、三角和四角对称的四面体，3d3和3d8离子在立方八面体），建立了一套既包含晶场机制，又包括以前忽略的荷移机制的能处理自旋哈密顿参量g，A因子和零场分裂的双机制理论模型，计算公式和相应的计算程序，用以解释过渡金属离子在各种功能材料和化合物半导体中的自旋哈密顿参量实验数据，发现荷移机制对自旋哈密顿量的贡献随配体原子序数（如对Co2 在GaP，InP和GaAs）或过渡金属离子价态（如对等电子的3d2离子Cr4 ，Mn5 和Fe6 在氧四面体）的增加而增加；在这些情况，荷移机制的贡献必须考虑。
2. Fertilizers and soaps. Atomic number 19; atomic weight 39.102
原子序数为19；原子量39.102；熔点63.65°C；沸点774°C；比重为0.862；原子价为1