Quantum dynamics of the C(D1)+HD and C(D1)+n−D2 reactions on the ã A1′ and b̃ A1″ surfaces

摘要: We present the Born–Oppenheimer, quantum dynamics of reactions C(D1)+HD andC(D1)+n−D2 on uncoupled potential energy surfaces a A1′ and b A1″, considering Coriolis interactions nuclear-spin statistics. Using real wavepacket method, we obtain initial-state-resolved probabilities, cross sections, isotopic branching ratios, rate constants. Similarly to C+n−H2 reaction, probabilities many or few b A1″ sharp resonances, sections are very large at small collision energies decrease higher energies. At any initial condition, C+HD reaction gives preferentially CD+H products. Thermal constant k vary slightly with temperature agree well experimental values. 300 K, for various products k(CH+H)=(2.45±0.08)×10−10, k(CD+H)=(1.19±0.04)×10−10, k(CH+D)=(0.71±0.02)×10−10, k(CD+D)=(1.59±0.05)×10−10 cm3 s−1, k(CD+H)/k(CH+D)=1.68±0.01. The contributi...