对称性破缺能之间的内在关系
Intrinsic relationships between broken symmetry energies
摘要：
本文讨论了用对称性破缺法估算Heisemberg交换耦合常数的问题。四核模型（方形-H4）和化学（双（二-μ-乙氧基-双（3，5-二叔丁基半醌）二铜（II）分子被认为是用于分析。利用手头的问题的超定导致BS能量之间的内在关系（独立于自旋或交换耦合）。计算结果表明，仅能得到两组交换耦合参数。奇异值分解（SVD）是为了在现代计算机精度范围内收集满足所有线性方程组的最佳参数而提出的。数值应用以及破缺的对称性行列式的组成作为实际的自旋状态的函数进行了讨论。
英文摘要：
The present paper deals with the use of the so-called broken symmetry method for the estimation of the Heisemberg exchange coupling constants. Tetra-nuclear model (square-H4) and chemical (Bis(di-mu-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II))) molecules are considered for the analysis. The overdetermination of the problem at hand was exploited to lead to intrinsic relationships between BS energies (independent of spin or exchange couplings). It is demonstrated that only 2 sets of exchange coupling parameters can be obtained from the calculations. The singular values decomposition (SVD) is proposed for the collection of the best parameters that satisfy all linear equations, within modern computers accuracy. Numerical applications as well as the composition of broken symmetry determinants as function of real spin states are discussed.
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