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根据Davidson和Clark的定域自旋(LocalSpin)理论的计算方程,将它们改写为简单易行的矩阵代数形式的方程,并根据这些方程编写了一个计算磁性体系定域自旋的程序.为了验证程序的正确性,在相同的计算水平下,计算了O2和NO的定域自旋结果并把它们和Davidson和Clark的做了比较,结果证明程序的可行性.进而针对简单模型磁性化合物HHeH,计算它的定域自旋结果和磁交换耦合常数J,探讨它们与体系几何参数之间的关系.
According to Davidson’s and Clark’s LocalSpin theory equations, they are rewritten as simple and easy-to-use matrix algebraic equations and a program to calculate the localized spin of the magnetic system is written based on these equations. The correctness of the program, calculated at the same level of calculation of O2 and NO spin-spin results and compare them with Davidson and Clark, the results prove the feasibility of the program.Then for the simple model magnetic compounds HHeH, Calculate its local spin results and magnetic exchange coupling constants J, to explore their relationship with the geometric parameters of the system.