在溶液中的圆交叉点上的量子力学. II. II. II. II. II. II. II. II. II. II. II. II. II. II. II. II. II. II. 在有限温度下多配置波函数动态
Bartosz Błasiak1, Dominik Brey1, Rocco Martinazzo2
1Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt, Germany.
The Journal of chemical physics
|September 23, 2025
概括
多倍神经网络潜能模拟 cis-trans 异构化动态,揭示了环境模式和振动合如何影响激发状态进化和异构化产量.
科学领域:
- 量子化学是一种量子化学.
- 计算化学是一种计算化学.
- 化学动力学 化学动力学
背景情况:
- 形交叉点在非形动力学中至关重要.
- 环境影响显著影响分子动力学.
- 复杂的系统需要精确的潜在能量表面.
研究的目的:
- 采用乘法神经网络 (m-NN) 潜力来模拟兴奋状态动态.
- 研究振动效应和环境模式的相互作用.
- 在质子 Schiff 基系统中建模 cis-trans 异构.
主要方法:
- 多层多配置时间依赖的哈特树 (MCM-TDHF) 模拟.
- 基于调节的糖尿病状态的m-NN潜力的使用.
- 通过过度减压的布朗振荡器模型将环境影响纳入.
- 热场动力学方法用于热平均值的应用.
主要成果:
- 振动效应和集体环境模式协同作用.
- 环境的惯性时间尺度会影响形交叉方法和异构化产量.
- m-NN 电位准确地代表了超越线性模型的振动合.
- 模拟显示动力学接近一个曲的形交叉接,然后是消散.
结论:
- 这项研究证明了m-NN潜力的复杂动态的能力.
- 环境非平衡进化可以与分子内动力学一起处理.
- 这项工作是将集体环境效应纳入激发状态动态模拟中的一步.
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