Quantum reactive scattering calculations for the D+H2→HD+H reaction
Quantum reactive scattering calculations for the D+H2→HD+H reaction
复制标题
D+H2→HD+H 反应的量子反应散射计算
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
B. Kendrick
中科院分区：
文献类型：
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作者：
B. Kendrick
本文报道了D+H2（v,j）→HD(v ',j ')+H反应在0.4 ~ 2.32 eV范围内的48个总能量值在对称超球坐标下的精确量子散射计算结果。利用Boothroyd-Keogh-Martin-Peterson （BKMP2）势能面计算所有总角动量J≥34的积分和微分截面。报告了两组计算：一组包括几何相位的影响，另一组不包括。通过比较这两组计算，研究了几何相位作为总能量和总角动量的函数对散射结果的影响。几个过渡态共振在J的总和中幸存下来，并且在许多完全收敛的状态到状态的积分和微分截面中观察到。在某些情况下，可以观察到一系列的共振。许多共振之间的能量间隔与偶数或奇数弯曲m…之间的能量间隔一致。
The results of accurate quantum scattering calculations in symmetrized hyperspherical coordinates are reported for the D+H2(v,j)→HD(v′,j′)+H reaction at 48 values of total energy in the range 0.4–2.32 eV. Integral and differential cross sections are computed using the Boothroyd–Keogh–Martin–Peterson (BKMP2) potential energy surface for all values of total angular momentum J⩽34. Two sets of calculations are reported: one set includes the effects of the geometric phase and the other does not. By comparing these two sets of calculations, the effects of the geometric phase on the scattering results are investigated both as a function of total energy and total angular momentum. Several transition state resonances survive the sum over J and are observed in many of the fully converged state-to-state integral and differential cross sections. In some cases a series of resonances is observed. The energy spacings between many of the resonances are consistent with the energy spacings between the even or odd bending m...