摘要
基于密度泛函理论(DFT)的B3LYP方法,计算并确定了M_2NO(M=Sc-Zn)的基态结构、电子态和频率.计算结果和已有的相关实验或计算结果基本一致.随着元素周期表从左向右,基态结构M_2NO的N-O伸缩振动频率逐渐增大,而N-O键长逐渐减小,NO与M2相互作用削弱了M-M键.
The ground-state geometrical configurations,electronic states and vibrational frequencies of M_2NO(scandium through zinc) are studied using density-functional theory(DFT) with the B3 LYP hybrid density functional. Results are compared to the relevant experimental values and to other theoretical investigations when available,and the reasonable agreement has been obtained. Generally,the N-O stretching vibrational frequencies in the ground states of M_2NO(M = Sc to Zn) increase,whereas the N-O bond lengths decrease from the left to the right side of the periodic Table. The interaction of nitric oxide with 3d metal dimmers weakens the M-M bond.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2016年第6期1025-1030,共6页
Journal of Atomic and Molecular Physics
基金
宁夏大学自然科学基金项目(ZR15018)
关键词
M2NO(M=Sc-Zn)团簇
密度泛函理论
基态
频率
Nitric oxide
Transition-metal dimmer
Density functional theory
Ground state
Vibrational frequencies