全球潜在能量表面按压缩状态多状态对密度功能理论对O2+O2系统中的高热碰撞进行压缩
Jie Jiang1, Jiawei Yang1, Qizhen Hong2
1School of Chemistry and Chemical Engineering & Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University, Chongqing, 401331, China.
概括
精确的潜在能量表面 (PES) 对于氧分子相互作用对于大气和超音速化学至关重要. 本研究使用先进的方法来完善五重奏O4 PES,揭示了O2-O2碰撞中的关键反应通道.
科学领域:
- 化学物理 化学物理
- 大气化学 大气化学
- 计算化学的计算化学
背景情况:
- 氧分子相互作用对于大气化学和超音速流动至关重要.
- 据报道,O4五重奏的先前一个高质量的初始潜在能量表面 (PES) 已被报告.
- 在使用多体 (MB) 形式的 PES 中,PIP 方法使用了多体 (MB) 形式.
研究的目的:
- 通过PIP-神经网络 (PIP-NN) 和MB-PIP-NN方法重新组装五重奏O4 PES.
- 提高 PES 的准确性,特别是在 O+O3 和远程区域.
- 调查超热O2-O2碰撞,并确定所有可能的反应通道.
主要方法:
- 使用基于现有数据的PIP-NN和MB-PIP-NN方法重新编写PES.
- 使用压缩状态多态对密度函数理论 (CMS-PDFT) 计算额外的电子结构点.
- 使用MB-PIP-NN方法并采用准经典轨迹 (QCT) 模拟来装配一个新的五重奏PES.
主要成果:
- 在特定地区的重新装配的 PES 中观察到显著的性能差异.
- 使用MB-PIP-NN方法开发了一个新的,改进的五重奏PES.
- 基于新的PES的QCT模拟揭示了O2-O2碰撞的所有可能反应通道.
结论:
- 精制的PES提供了更准确的氧分子相互作用的表示.
- 这项研究增强了对大气和超音速化学的理解.
- 鉴定的反应通道对于模拟涉及氧分子的高能碰撞至关重要.
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