论文部分内容阅读
用含时波包（ＴＤＷＰ）理论计算了具有两个不同产物道的反应ＨＤ＋Ｈ→Ｈ＋ＤＨ，Ｄ＋Ｈ２的初态确定的反应几率及生咸物的分支比。在利用分解算符法进行波包传播的过程中，采取了分立变量表象（ＤＶＲ）及分立交量－有限基表象（ＤＶＲ—ＦＢＲ）变换，这一方法降低了传播过程中需保存大变换矩阵的要求。通过应用能量投影法，可从单一波包中抽出许多能量确定的动力学信息。为了避免因所选取的格点范围有限而引起的波函数在边界点附近的反射，传播过程中还采用了光学势以吸收反射波函。
The reaction probability of determining the initial state of the reaction HD + H → H + DH and D + H2 with two different product channels and the branching ratio of raw and salty matter were calculated by using the time-dependent wave packet (TDWP) theory. In the process of wave packet propagation using the decomposition operator method, discrete variable representation (DVR) and discrete-volume-limited basis representation (DVR-FBR) transformation are adopted. This method reduces the need to preserve large transformation matrix Request. By applying the energy projection method, many energy-dependent kinetic information can be extracted from a single wave packet. In order to avoid the reflection of the wave function near the boundary point due to the limited range of selected grid points, the optical potential is adopted to absorb the reflection wave function in the propagation process.