H原子和(CH3)2SiH2抽提反应的理论研究

采用UMP2/6-31G(d)理论水平优化了H原子和(CH3)2SiH2抽提反应势能面上的所有驻点,并在此水平基础上进行了内禀反应坐标(IRC)的计算,得到该反应的反应途径(MEP)。应用变分过渡态理论及最小能量途径半经典绝热基态隧道效应校正(MEPSAG)、小曲率半经典绝热基态隧道效应校正(SCSAG)等方法对上述反应进行了动力学研究,期望从理论上提供一套温度范围较宽、精度较高的动力学数据,为阐明反应机理和解释实验结果提供理论依据。     

A Brief Guide to Variations in Teleparallel Gauge Theories of Gravity and the Kaniel-Itin Model

Recently Kaniel and Itin proposed a gravitational model with the wave type equation as vacuum field equation, where denotes the coframe of spacetime. They found that the viable Yilmaz-Rosen metric is an exact solution of the tracefree part of their field equation. This model belongs to the teleparallelism class of gravitational gauge theories. Of decisive importance for the evaluation of the Kaniel-Itin model is the question whether the variation of the coframe commutes with the Hodge star. We find a master formula for this commutator and rectify some corresponding mistakes in the literature. Then we turn to a detailed discussion of the Kaniel-Itin model.