EuC分子的电子态结构和稳定性理论研究

Theoretical study on electronic state structure and stability of EuC molecule

本文分别采用Gaussian98程序的密度泛函B3LYP方法和Gamess程序的CAS-MCSCF方法,研究了EuC分子的结构问题。两种方法均得到了12重态是EuC分子的基态的结论。基于B3LYP方法,得到12∑+态的LUMO和HOMO能量差达到3·689eV,明显的高于其他多重度的结果。基于MCSCF方法的结果显示,需要进一步的考虑相对论效应修正以及增大活性空间的尺寸将会得到对高自旋电子态更为可靠的结论。

In this work, we study the structure of EuC using B3LYP and MCSCF methods, and we obtain the spin multiplicity of EuC ground state is 12. The difference in result between LUMO and HOMO is 3. 689eV using B3LYP method, which is higher than that of other electronic states. From the results of MCSCF we think, in order to obtain the more reliable results of high spin multiplicity, it is needed to include spin-orbit effects and increase the active space during the calculation.