N-$_2$ O三基态态的精确再生核势能面及N+ NO $\leftrightarrow$ O+N-$_2$和N-$_2$ +O $\rightarrow$ 2 N +O反应的动力学
Accurate Reproducing Kernel-Based Potential Energy Surfaces for the Triplet Ground States of N$_2$O and Dynamics for the N+NO$\leftrightarrow$O+N$_2$ and N$_2$+O$\rightarrow$2N+O Reactions
摘要：
在Davidson修正的多参考组态相互作用水平（MRCI+Q）和增广Dunning型相关三重ζ（aug-cc-pVTZ）基组下，计算了N $_2$ O的$^3$ A $'$和$^3$ A $''$态的精确势能面.超过20000 MRCI+Q/aug-cc-pVTZ能量表示使用再生核希尔伯特空间（RKHS）插值方案。RKHS PES以高精度成功描述了所有反应物通道。用准经典动力学方法计算了N+NO和O+N $_2$碰撞的热弛豫速率和振动弛豫速率.从模拟和现有的实验中获得的结果之间的协议是有利的两种类型的可观测量，这提供了一个测试的PES的准确性。PES可用于计算与高超音速再入应用相关的更详细的状态-状态观测量。
英文摘要：
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q) and the augmented Dunning-type correlation consistent polarize triple zeta (aug-cc-pVTZ) basis set. More than 20000 MRCI+Q/aug-cc-pVTZ energies are represented using a reproducing kernel Hilbert space (RKHS) interpolation scheme. The RKHS PESs successfully describe all reactant channels with high accuracy. The analytical PESs are characterized by computing the minima and transition states on it. Quasiclassical dynamics simulations are then used to determine thermal and vibrational relaxation rates for the N+NO and O+N$_2$ collisions. The agreement between results obtained from the simulations and from available experiments is favourable for both types of observables, which provides a test for the accuracy of the PESs. The PESs can be used to calculate more detailed state-to-state observables relevant for applications to hypersonic reentry.
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