The reaction mechanism of AsCl3 with H2 has been studied by using the method of BHandHLYP in Density Functional Theory （DFT） at the 6-31 1G^＊＊ basis set. The transition state of each reaction is verified via the a...The reaction mechanism of AsCl3 with H2 has been studied by using the method of BHandHLYP in Density Functional Theory （DFT） at the 6-31 1G^＊＊ basis set. The transition state of each reaction is verified via the analysis of vibration mode and Intrinsic Reaction Coordinate （IRC）. Meanwhile, single-point energy has been calculated at the QCISD（T）/6-311^G＊＊ level, and the zero-point energy correction has been made to the total energy and reaction energy barrier. It shows that AsCl3 reacts with H2 to first result in AsHCl2 which may incline to self-decompose and finally afford the product As2, or continue to react with H2 to provide the product ASH3. The computing result demonstrates that the former is the main reaction channel.展开更多
基金Liaoning Provincial Department of Education (990321076)
文摘The reaction mechanism of AsCl3 with H2 has been studied by using the method of BHandHLYP in Density Functional Theory （DFT） at the 6-31 1G^＊＊ basis set. The transition state of each reaction is verified via the analysis of vibration mode and Intrinsic Reaction Coordinate （IRC）. Meanwhile, single-point energy has been calculated at the QCISD（T）/6-311^G＊＊ level, and the zero-point energy correction has been made to the total energy and reaction energy barrier. It shows that AsCl3 reacts with H2 to first result in AsHCl2 which may incline to self-decompose and finally afford the product As2, or continue to react with H2 to provide the product ASH3. The computing result demonstrates that the former is the main reaction channel.
