We present an in-depth theoretical study of the C(1D) + HD (v = 0, j = 0) → CD (CH) (v', j') + H (D) reaction using a time-dependent wave packet method with full Coriolis coupling on the Zhang-Ma-Bian potential energy surfaces (PESs) recently constructed by our group. The integral cross sections (ICS), differential cross sections, CD/CH branching ratios, and product state distributions are calculated over a wide range of collision energies. We find that the vibrational branching ratio defined as ICS(v'=1)/ICS(v'=0) obtained from the b̃1A″ PES is much smaller than that from the ã1A' PES for both product channels, which may be attributed to the dynamical effects of the conical intersection regulated (CI-R) intermediate on the b̃1A″ PES. The collision energy dependence of CD/CH branching ratios displays oscillatory structures, which may be caused by the resonance states supported by the wells on the PESs. The high-temperature rate coefficients are also obtained and compared with previous results. The role of the excited-state PESs is also discussed.

中文翻译：

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ã1A'和b̃1A''势能面上C（1D）+ HD反应的量子动力学研究。

我们使用时变波包对C（1D）+ HD（v = 0，j = 0）→CD（CH）（v'，j'）+ H（D）反应进行深入的理论研究我们小组最近建立的张马边势能面（PESs）上具有完整的科里奥利耦合方法。积分横截面（ICS），微分横截面，CD / CH支化比和产物状态分布是在很宽的碰撞能量范围内计算的。我们发现，对于两个产品通道，从b̃1A” PES获得的振动分支比定义为ICS（v'= 1）/ ICS（v'= 0）远远小于从ã1A'PES获得的振动分支比率。锥形相交调节（CI-R）中间体对b̃1A″ PES的动力学影响。CD / CH分支比的碰撞能量依赖性显示出振荡结构，这可能是由PES上孔支撑的共振状态引起的。还获得了高温速率系数，并将其与先前的结果进行了比较。还讨论了激发态PES的作用。