摘要
采用自洽场方法(HF)和密度泛函(DFT)的B3LYP方法,在6 31G 水平下,研究了H6M4(N2H2)3(a M=Al,b M=Ga)簇合物的几何构型、电子结构、红外光谱及热力学性质.结果表明:N-N键比肼中N-N键长,有进一步裂解的趋势.振动频率计算表明:铝、镓的肼簇合物为基态稳定结构.
The optimized geometries, infrared spectra and chemical thermodynamics of H6M4(N2H2)3(M=Al,Ga) cage compounds in gas phase were investigated by using ab initio calculations at HF/631G* level and density function theory (DFT) at B3LYP/631G* level. The results of calculation show that H6M4(N2H2)3(M=Al,Ga) are stable and the bonds of N-N are so long that they are easy to be splited.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2003年第3期526-530,共5页
Journal of Sichuan University(Natural Science Edition)
