Theoretical Study on the Interaction of Calcium Cation and Diazine 钙离子与二嗪相互作用的理论研究
A theoretical study on magneto structural correlation for binuclear Cu(ⅱ) complexes bridged by single N-N group from diazine has been investigated by using broken symmetry approach within the framework of density functional theory. 在密度泛函理论的框架下,应用对称性破损方法,研究了以N&N基团为单桥的二嗪类双核Cu(Ⅱ)体系的磁耦合强度及磁-结构关联。
Binding energy and interaction potential of calcium cation and diazine ring are based on the calculation of all the complexes of optimized structures. 对优化得到的稳定配合物计算了钙离子与二嗪的结合能和相互作用势。