欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
用DFT和QCISD方法研究了类硅烯H2SiClBeCl的构型与异构化反应.结果表明,类硅烯H2SiClBeCl有三种平衡构型,其中四面体构型能量最低,是其存在的主要构型.对平衡构型间异构化反应的过渡态进行了计算,求得了转化势垒.计算模拟了最稳定构型的红外光谱.
英文摘要：
The silylenoid H2SiClBeCl was studied using DFT B3LYP and QCISD methods. Geometry optimization calculations indicated that H2SiClBeCl had three equilibrium configurations, in which the tetrahedral structure was the lowest in energy and was the most stable structure. The transition states for isomerization reactions of H2SiClBeCl were located and the energy barriers were calculated. For the most stable one, the infrared spectrum had been simulated.
同期刊论文项目
同项目期刊论文
期刊信息
位置：