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中文摘要：
用密度泛函理论方法,在B3LYP/6-31＋G（d,p）水平上研究了不饱和类硅烯HaC=SiNaF的结构.结果表明,不饱和类硅烯H2C=SiNaF共有四种平衡构型,其中非平面的p-配合物型构型能量最低,是不饱和类硅烯H2C=SiNaF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.计算预言了最稳定构型的振动频率和红外强度.
英文摘要：
The unsaturated silylenoid H2C =SiNaF was studied by using the DFT B3LYP method in conjunction with the 6-31＋G（d, p） basis set. Geometry optimization calculations indicate that H2C=SiNaF has four equilibrium configurations, in which the p-complex has the lowest energy and is the most stable structure. Three transition states for isomerization reactions of H2C=SiNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.
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