摘要
我们用GAUSSLAN 92从头算程序计算了含碳、硅、锗原子的三元环化合物的几何构型及电子结构,不管它们有怎详的几何构型及电子结构,都有能量高的占据轨道和能量低的空轨道。它们的NOMO-LUMO能隙很接近,各化合物低能量空轨道间的能隙都很小。
We have calculated the geometrical characteristics and electronic properties of three - mernbered rings of carbon, silicon, and germanium, using the GAUSSIAN 92 suites of ab initio programs. Regardless of their specific geometry, all have the high -lying occupied orbitals and low - lying unoccupied orbitals . The HOMO-LU-MO gap is new to each other and the gap of different low-lying LUMO is small.
出处
《苏州大学学报（自然科学版）》
CAS
1997年第2期106-109,共4页
Journal of Soochow University(Natural Science Edition)
