摘要
使用密度泛涵法 (B3P86,B3LYP)和MP2 法 ,在 6 31 1 + +G(d,p)和 6 31 1 + +G( 3df,2p)基组下 ,对环三硅烯、环三锗烯和相关分子进行了优化几何构型的量子化学计算 .计算结果表明 ,环三硅烯、二硅杂环三锗烯为平面分子 ,环三锗烯、二锗杂环三硅烯为反式弯曲几何构型 .
Cyclotrisilene、cyclotrigermene and related molecules were calculated by several methods of quantum chemistry in Gaussian-98 programme.Optimized geometries were obtained at DFT(B3P86,B3LYP) and MP_2 levels using 6-311++G(d,p) and 6-311++G(3df,2p) basis sets.The results of calculation show that cyclotrisilene and disilagemirenes exhibt a planar configuration,cyclotrigermene and digermasilenes exhibit a trans-bent geometry.Isomerization energy of isomer on disilagermirenes and digermasilenes were also calculated,the stability of isomeres were carefully compared.
出处
《甘肃联合大学学报(自然科学版)》
2005年第1期36-40,共5页
Journal of Gansu Lianhe University :Natural Sciences
基金
甘肃联合大学科研基金项目