为N2O+的四重奏状态提供一个全维的潜在能量表面,来自定不变的多项式和神经网络
Xia Huang1, Xi-Long Dou1, Guo-Sen Wang2
1School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China.
The journal of physical chemistry. A
|February 12, 2026
概括
为研究O+ + N2反应,开发了N2O+系统的新潜在能量表面 (PES). 这种 PES 准确地模拟了对地球离子层和超音速流动至关重要的反应动态.
科学领域:
- 化学物理 化学物理
- 大气化学 大气化学
- 等离子体物理学的物理学
背景情况:
- O+ + N2反应对地球的电离层和高超音速流动力学至关重要.
- 之前的状态解决研究受到N2O+系统缺少全维潜在能量表面 (PES) 的限制.
研究的目的:
- 为N2O+的4A′′电子状态构建一个全维的分析PES.
- 为研究O+ + N2反应的状态动态提供准确的基础.
主要方法:
- 开发了一种使用 permutationally invariant多项式神经网络 (PIP-NN) 方法的 PES.
- 在icMRCI + Q级计算了3720个abinitio点.
- 使用准经典轨迹 (QCT) 方法评估完整横截面.
主要成果:
- PES显示了两个中间最小值和一个坐点,反应屏障为0.35 eV,与实验值密切匹配.
- QCT的计算结果与完整横截面的现有实验和理论数据有很好的一致性.
结论:
- 新开发的PES准确地代表了N2O+系统.
- 这种PES将使未来对O+ + N2反应的微观动态进行详细研究.
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