反应→N+NH N2+H的态-态量子动力学研究

摘要

采用在 MRCI/aug-cc-pVQZ 水平上构建的 N2 H 基态势能面，并运用 Chebyshev 实波包法研究了→N + NH N2+ H反应的量子动力学，如反应几率、积分截面以及产物振转态分布等。在50~500 K温度范围内，该反应的速率常数随着温度升高而递增，与基于其它势能面的理论结果吻合。然而，在室温条件下，所有理论计算的速率常数均显著大于实验值。%→Quantum dynamics of reaction N+NH N2+H was investigated based on the recently constructed po-tential energy surface(PES) of N2H(12A') by Chebyshev real wavepacket method. The reaction probabilities, inte-gral and diffe-rential cross sections, and ro-vibrational state distributions of the product were reported and compared with previous theoretical results. Besides, the calculated rate constants monotonically increase with the temperature from 50 K to 500 K, consistent with the available theoretical results obtained from other PESs. However, all the calculated values are significantly larger than the only experimental data at room temperature.