【摘 要】
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The novel carbenoid H2Ge=CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2Ge=CLiF has three equilib
【机 构】
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Science and Engineering College of Chemistry and Biology Yantai University,Science and Engineering
论文部分内容阅读
The novel carbenoid H2Ge=CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2Ge=CLiF has three equilibrium configurations, in which the three-membered structure is the lowest in energy and thus the most stable. Two transition states for isomerization reactions of H2Ge=CLiF were located and the energy barriers were calculated. For the most stable one, the vibrational frequencies and infrared intensities were predicted.
The novel carbenoid H2Ge = CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2Ge = CLiF has three equilibrium configurations, in which the three-membered structure is the lowest in energy and thus the most stable. Two Transition states for isomerization reactions of H2Ge = CLiF were located and the energy barriers were calculated. For the most stable one, the vibrational frequencies and Infrared intensities were predicted.
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